Thiourea,N-(4-bromophenyl)- supplier

Name
4-BROMOPHENYLTHIOUREA
EINECS -0
CAS No. 2646-30-2
Article Data50
CAS DataBase
Density 1.728 g/cm³
Solubility
Melting Point 183-184 °C
Formula C₇H₇BrN₂S
Boiling Point 317 °C at 760 mmHg
Molecular Weight 231.116
Flash Point 145.5 °C
Transport Information
Appearance
Safety 22-36/37-45
Risk Codes 25
Molecular Structure
Hazard Symbols
Synonyms 4-Bromophenylthiourea;N-(4-Bromophenyl)thiourea;N-p-Bromophenylthiourea;Urea, 1-(p-bromophenyl)-2-thio- (6CI,7CI,8CI);1-(4-Bromophenyl)thiourea;Thiourea,(4-bromophenyl)- (9CI);NSC 3404;NSC 72167;p-Bromophenylthiourea;
PSA 70.14000
LogP 2.87790

Synthetic route

: 333-20-0
potassium thioacyanate

: 624-19-1
4-bromoaniline hydrochloride

: 2646-30-2
1-(4-bromophenyl)thiourea

Conditions

Conditions	Yield
In tetrahydrofuran Addition; Heating;	96%

: 19249-89-9
1-benzoyl-3-(4-bromophenyl)thiourea

: 2646-30-2
1-(4-bromophenyl)thiourea

Conditions

Conditions	Yield
With sodium hydroxide In water at 85℃; for 0.2h;	87.5%
With sodium hydroxide; water In ethanol for 1h; Heating / reflux;	70%
With sodium hydroxide; water for 0.5h; Heating / reflux;	60%

: 1147550-11-5
ammonium thiocyanate

: 106-40-1
4-bromo-aniline

: 2646-30-2
1-(4-bromophenyl)thiourea

Conditions

Conditions	Yield
With hydrogenchloride In water for 0.5h;	76.5%
Stage #1: ammonium thiocyanate; 4-bromo-aniline With hydrogenchloride In water for 1h; Heating; Stage #2: Heating;	28.55%

: 4137-02-4
3-(4-Bromphenyl)-4-oxo-2-thioxo-tetrahydro-1,3-thiazin

: 2646-30-2
1-(4-bromophenyl)thiourea

Conditions

Conditions	Yield
With ammonium hydroxide In ethanol for 1h; Heating;	74%

: 1985-12-2
4-Bromophenyl isothiocyanate

: 2646-30-2
1-(4-bromophenyl)thiourea

Conditions

Conditions	Yield
With ammonia
With ammonia In ethanol Yield given;
With ammonia; water In tetrahydrofuran at 20℃; for 0.166667h;

: 19249-89-9
1-benzoyl-3-(4-bromophenyl)thiourea

: 124-41-4
sodium methylate

A: 93-58-3
benzoic acid methyl ester

B: 2646-30-2
1-(4-bromophenyl)thiourea

Conditions

Conditions	Yield
In methanol at 25℃; Rate constant; 4-bromophenolate buffer;

...Expand

: 106-40-1
4-bromo-aniline

CS2: CS2

: 2646-30-2
1-(4-bromophenyl)thiourea

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: acetone 2: NaOH View Scheme

: 106-40-1
4-bromo-aniline

9-methyl-tridecanoyl chloride: 9-methyl-tridecanoyl chloride

: 2646-30-2
1-(4-bromophenyl)thiourea

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: acetone / 0.25 h / Heating 1.2: acetone / 0.5 h / Heating 2.1: aq. NaOH View Scheme

: 1147550-11-5
ammonium thiocyanate

: 624-19-1
4-bromoaniline hydrochloride

: 2646-30-2
1-(4-bromophenyl)thiourea

Conditions

Conditions	Yield
Stage #1: 4-bromoaniline hydrochloride With hydrogenchloride In water for 0.5h; Reflux; Stage #2: ammonium thiocyanate In water at 20℃; for 4h; Reflux;

: 106-40-1
4-bromo-aniline

: 2646-30-2
1-(4-bromophenyl)thiourea

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: calcium carbonate / water; dichloromethane / 19.5 h / 0 - 25 °C 2: ammonia / tetrahydrofuran / 25 °C View Scheme
Multi-step reaction with 3 steps 1.1: acetone / 0.17 h / 20 °C 1.2: 20 °C 2.1: bis(trichloromethyl) carbonate / chloroform / 1 h 3.1: ammonium hydroxide / dichloromethane / 3 h / 0 °C View Scheme
Multi-step reaction with 2 steps 1: acetonitrile / 0.17 h / Milling; Green chemistry 2: ammonium chloride; sodium carbonate / neat (no solvent) / 1 h / Milling; Green chemistry View Scheme

: 1414781-39-7
C7H6BrNS2*C6H12N2

: 2646-30-2
1-(4-bromophenyl)thiourea

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: bis(trichloromethyl) carbonate / chloroform / 1 h 2: ammonium hydroxide / dichloromethane / 3 h / 0 °C View Scheme

: 1-[(4-bromophenyl)thiocarbamoyl]benzotriazole

: 2646-30-2
1-(4-bromophenyl)thiourea

Conditions

Conditions	Yield
With sodium carbonate; ammonium chloride In neat (no solvent) for 1h; Reagent/catalyst; Solvent; Milling; Green chemistry;

: 540-72-7
sodium thiocyanide

: 106-40-1
4-bromo-aniline

: 2646-30-2
1-(4-bromophenyl)thiourea

Conditions

Conditions	Yield
With trifluoroacetic acid In Isopropyl acetate for 16h; Reflux;

: 2646-30-2
1-(4-bromophenyl)thiourea

2-chloro-1,1-dialkoxyethane: 2-chloro-1,1-dialkoxyethane

: 774544-68-2
N-(4-bromophenyl)thiazol-2-amine

Conditions

Conditions	Yield
With hydrogenchloride In water for 2h; Reflux;	100%
With hydrogenchloride In water for 2h; Hantzsch Thiazole Synthesis; Reflux;

: 2646-30-2
1-(4-bromophenyl)thiourea

: 70-11-1
α-bromoacetophenone

: 108237-91-8
4-bromo-phenyl-(4-phenyl-thiazol-2-yl)-amine

Conditions

Conditions	Yield
In ethanol at 80℃; under 1500.15 Torr;	98%
With Nafion-H In water; ethylene glycol at 50℃; for 0.166667h;	96%
In glycerol at 90℃; for 2h;	94%
With triethylamine In ethanol Reflux;	82%
at 80℃; under 1500.15 Torr; Flow reactor; Green chemistry;

: 2646-30-2
1-(4-bromophenyl)thiourea

: 141-97-9
ethyl acetoacetate

: 100-83-4
meta-hydroxybenzaldehyde

: ethyl 1-(4-bromophenyl)-4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Conditions

Conditions	Yield
Stage #1: 1-(4-bromophenyl)thiourea; ethyl acetoacetate; meta-hydroxybenzaldehyde In N,N-dimethyl-formamide for 1h; Biginelli Pyrimidone Synthesis; Sonication; Stage #2: With chloro-trimethyl-silane In N,N-dimethyl-formamide at 20℃; for 72h; Biginelli Pyrimidone Synthesis;	98%

...Expand

: 13987-61-6
N-methylene-tert-butylamine

: 2646-30-2
1-(4-bromophenyl)thiourea

: 140628-23-5
1-(4-Bromo-phenyl)-5-tert-butyl-[1,3,5]triazinane-2-thione

Conditions

Conditions	Yield
for 4h; Heating;	96%

: 2646-30-2
1-(4-bromophenyl)thiourea

: 61397-54-4
2-bromo-1-(2-chloro-4-fluorophenyl)ethan-1-one

: 1239982-56-9
2-(4-bromophenylamino)-4-(2-chloro-4-fluorophenyl)thiazole

Conditions

Conditions	Yield
Stage #1: 1-(4-bromophenyl)thiourea; 2-bromo-1-(2-chloro-4-fluorophenyl)ethan-1-one In ethanol at 30 - 35℃; for 1.25h; Hantzsch reaction; Sonication; Stage #2: With ammonium hydroxide In ethanol	96%

: 2646-30-2
1-(4-bromophenyl)thiourea

: 63529-30-6
2-bromo-3′-chloro-4′-fluoroacetophenone

: 1239982-55-8
2-(4-bromophenylamino)-4-(3-chloro-4-fluorophenyl)thiazole

Conditions

Conditions	Yield
Stage #1: 1-(4-bromophenyl)thiourea; 2-bromo-3′-chloro-4′-fluoroacetophenone In ethanol at 30 - 35℃; for 1.25h; Hantzsch reaction; Sonication; Stage #2: With ammonium hydroxide In ethanol	96%

: 2646-30-2
1-(4-bromophenyl)thiourea

: 74-88-4
methyl iodide

: 73318-38-4
N-(p-Bromphenyl)-S-methyl-isothioharnstoff

Conditions

Conditions	Yield
In acetone at 20℃; for 23.6667h;	93%

: 2646-30-2
1-(4-bromophenyl)thiourea

: 403-29-2
2-bromo-4'-fluoroacetophenone

: 61383-57-1
2-(4-bromophenylamino)-4-(4-fluorophenyl)thiazole

Conditions

Conditions	Yield
Stage #1: 1-(4-bromophenyl)thiourea; 2-bromo-4'-fluoroacetophenone In ethanol at 30 - 35℃; for 2.25h; Hantzsch reaction; Sonication; Stage #2: With ammonium hydroxide In ethanol	92.4%

: 6705-49-3
7-oxabicyclo[4.1.0]heptan-2-one

: 67-56-1
methanol

: 2646-30-2
1-(4-bromophenyl)thiourea

: N-(4-bromophenyl)-7-methoxy-4,5,6,7-tetrahydrobenzo[d]thiazol-2-amine

Conditions

Conditions	Yield
at 100℃; for 0.25h; Sealed tube; Microwave irradiation;	92%
Sealed tube; Microwave irradiation;	92%

...Expand

: 2646-30-2
1-(4-bromophenyl)thiourea

: 99-73-0
para-bromophenacyl bromide

: 107943-12-4
2-(4-bromophenylamino)-4-(4-bromophenyl)thiazole

Conditions

Conditions	Yield
Stage #1: 1-(4-bromophenyl)thiourea; para-bromophenacyl bromide In ethanol at 30 - 35℃; for 1.5h; Hantzsch reaction; Sonication; Stage #2: With ammonium hydroxide In ethanol	91.5%

: 2646-30-2
1-(4-bromophenyl)thiourea

: 26551-48-4
Methyl 3-bromo-4-keto-4-phenylbutanoate

: 729580-96-5
C18H15BrN2O2S

Conditions

Conditions	Yield
With PEG-400 for 0.0166667h; microwave irradiation;	90%

: 2646-30-2
1-(4-bromophenyl)thiourea

: 79-04-9
chloroacetyl chloride

: 1-(4-bromophenyl)-2-thiohydantoin

Conditions

Conditions	Yield
With potassium carbonate In PEG 400 at 80℃; for 2h;	90%

: 2646-30-2
1-(4-bromophenyl)thiourea

: 60592-84-9
N-(4-bromophenyl)cyanamide

Conditions

Conditions	Yield
With copper(l) iodide; sodium hydroxide In dimethyl sulfoxide at 90℃; for 3h;	89%
With sodium borate; sodium hydroxide
With potassium hydroxide; lead acetate

: 2646-30-2
1-(4-bromophenyl)thiourea

: 35158-43-1
methyl 3-bromo-(4-chlorobenzoyl)propionate

: 264227-26-1
C18H14BrClN2O2S

Conditions

Conditions	Yield
With PEG-400 for 0.0166667h; microwave irradiation;	89%

: 2646-30-2
1-(4-bromophenyl)thiourea

: 63529-31-7
2-bromo-1-(4-fluoro-3-methyl-phenyl)-ethanone

: 1239982-53-6
2-(4-bromophenylamino)-4-(4-fluoro-3-methylphenyl)thiazole

Conditions

Conditions	Yield
Stage #1: 1-(4-bromophenyl)thiourea; 2-bromo-1-(4-fluoro-3-methyl-phenyl)-ethanone In ethanol at 30 - 35℃; for 2.5h; Hantzsch reaction; Sonication; Stage #2: With ammonium hydroxide In ethanol	89%

: 2646-30-2
1-(4-bromophenyl)thiourea

: 123771-08-4
3-(2-Bromoacetyl)tropolone

: 123771-15-3
3-<2-(4-bromoanilino)-4-thiazolyl>tropolone

Conditions

Conditions	Yield
In ethanol for 0.5h; Heating;	87%

: 2646-30-2
1-(4-bromophenyl)thiourea

: 350-27-6
2-bromo-1-(3-fluoro-4-methoxyphenyl)ethanone

: 78864-18-3
(4-bromo-phenyl)-[5-(3-fluoro-4-methoxy-phenyl)-thiazol-2-yl]-amine

Conditions

Conditions	Yield
In ethanol for 8h; Heating;	86%
In ethanol

: 352517-78-3
1-(α-tosyloxy)acetonaphthone

: 2646-30-2
1-(4-bromophenyl)thiourea

: 2-(4-bromophenyl)-4-(1-naphthyl)aminothiazole

Conditions

Conditions	Yield
With potassium carbonate In neat (no solvent) at 50 - 60℃; Green chemistry;	86%

: 1484-49-7
ethyl 2-amino-4,5-diphenyl-furan-3-carboxylate

: 2646-30-2
1-(4-bromophenyl)thiourea

: 3-(4-bromo-phenyl)-5,6-diphenyl-2-thioxo-2,3-dihydro-1H-furo[2,3-d]pyrimidin-4-one

Conditions

Conditions	Yield
With aluminum oxide for 0.116667h; microwave irradiation;	85%

: 70-23-5
ethyl Bromopyruvate

: 2646-30-2
1-(4-bromophenyl)thiourea

: 165682-91-7
ethyl 2-((4-bromophenyl)amino)thiazole-4-carboxylate

Conditions

Conditions	Yield
With sodium carbonate In neat (no solvent) Milling;	85%
In ethanol Reflux;	80%
In ethanol for 3h; Reflux;

: 115035-43-3
3-bromo-1-benzofuran-2(3H)-one

: 2646-30-2
1-(4-bromophenyl)thiourea

: 1628629-77-5
N-(4-bromophenyl)-S-(2-oxo-2,3-dihydro-1-benzofuran-3-yl)isothiuronium bromide

Conditions

Conditions	Yield
In acetonitrile at 20℃;	85%

: 4209-02-3
1-(4-bromophenyl)-2-chloroethan-1-one

: 2646-30-2
1-(4-bromophenyl)thiourea

: 107943-12-4
2-(4-bromophenylamino)-4-(4-bromophenyl)thiazole

Conditions

Conditions	Yield
With potassium carbonate at 20℃; for 8h; Milling;	84%

: 2646-30-2
1-(4-bromophenyl)thiourea

: 141-97-9
ethyl acetoacetate

: 100-52-7
benzaldehyde

: ethyl 1-(4-bromophenyl)-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Conditions

Conditions	Yield
Stage #1: 1-(4-bromophenyl)thiourea; ethyl acetoacetate; benzaldehyde In N,N-dimethyl-formamide for 1h; Biginelli Pyrimidone Synthesis; Sonication; Stage #2: With chloro-trimethyl-silane In N,N-dimethyl-formamide at 20℃; for 72h; Biginelli Pyrimidone Synthesis;	83%

...Expand

: 2646-30-2
1-(4-bromophenyl)thiourea

: 98-86-2
acetophenone

: 108237-91-8
4-bromo-phenyl-(4-phenyl-thiazol-2-yl)-amine

Conditions

Conditions	Yield
With carbon tetrabromide; triethylamine In acetonitrile at 20℃; for 4h;	82%
Stage #1: acetophenone With 1,1'-(ethane-1,2-diyl)dipyridinium bistribromide In acetonitrile for 0.75h; Stage #2: 1-(4-bromophenyl)thiourea In water; acetonitrile at 20℃; for 1h;

: 2646-30-2
1-(4-bromophenyl)thiourea

: 79-04-9
chloroacetyl chloride

: 2295-31-0
2,4-thiazolidinedion

Conditions

Conditions	Yield
With water; potassium carbonate In PEG 400 at 80℃; for 2h;	82%

: 53336-42-8
3-bromo-2,3-dihydro-thiophene-1,1-dioxide

: 2646-30-2
1-(4-bromophenyl)thiourea

: 123414-44-8
(3aR,6aR)-3-(4-Bromo-phenyl)-5,5-dioxo-hexahydro-5λ6-thieno[3,4-d]thiazol-2-ylideneamine; hydrobromide

Conditions

Conditions	Yield
In isopropyl alcohol at 80℃; for 3h;	81%

: 1116559-13-7
2-bromo-1-(2-methylimidazo[1,2-a]pyrimidin-3-yl)ethanone monohydrobromide

: 2646-30-2
1-(4-bromophenyl)thiourea

: 1116559-17-1
2-(4-bromophenylamino)-4-(2-methyl-imidazo[1,2-a]pyrimidin-3-yl)thiazole monohydrobromide

Conditions

Conditions	Yield
In ethanol at 20℃; for 26h; Heating / reflux;	81%

: 2646-30-2
1-(4-bromophenyl)thiourea

: 357915-19-6
α-bromo-(2,4-dichloro-5-fluoro)acetophenone

: (4-bromo-phenyl)-[4-(2,4-dichloro-5-fluoro-phenyl)-thiazol-2-yl]-amine

Conditions

Conditions	Yield
In ethanol for 3h; Heating;	78%

Thiourea,N-(4-bromophenyl)- Specification

The Thiourea,N-(4-bromophenyl)-, with the CAS registry number 2646-30-2, has the systematic name of 1-(4-bromophenyl)thiourea. It belongs to the product category of Heterocycles. The molecular formula of the chemical is C₇H₇BrN₂S, and its molecular weight is 231.1129.

The characteristics of Thiourea,N-(4-bromophenyl)- are as followings: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.9; (4)ACD/LogD (pH 7.4): 1.9; (5)ACD/BCF (pH 5.5): 16.27; (6)ACD/BCF (pH 7.4): 16.27; (7)ACD/KOC (pH 5.5): 256.34; (8)ACD/KOC (pH 7.4): 256.33; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.57 Å²; (13)Index of Refraction: 1.748; (14)Molar Refractivity: 54.37 cm³; (15)Molar Volume: 133.7 cm³; (16)Polarizability: 21.55×10^-24cm³; (17)Surface Tension: 73.9 dyne/cm; (18)Density: 1.728 g/cm³; (19)Flash Point: 145.5 °C; (20)Enthalpy of Vaporization: 55.84 kJ/mol; (21)Boiling Point: 317 °C at 760 mmHg; (22)Vapour Pressure: 0.000395 mmHg at 25°C.

Uses of Thiourea,N-(4-bromophenyl)-: It can react with 2-bromo-1-(4-fluoro-2-methyl-phenyl)-ethanone to produce (4-bromo-phenyl)-[5-(4-fluoro-2-methyl-phenyl)-thiazol-2-yl]-amine. This reaction will need menstruum ethanol. The reaction time is 8 hours with heating, and the yield is about 60%.

You should be cautious while dealing with this chemical. It is toxic if swallowed. Therefore, you had better take the following instructions: Do not breathe dust; Wear suitable protective clothing and gloves, and if in case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1ccc(NC(=S)N)cc1
(2)InChI: InChI=1/C7H7BrN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
(3)InChIKey: MRVQULNOKCOGHC-UHFFFAOYAE

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LDLo	oral	50mg/kg (50mg/kg)		National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 46, 1953

Product Name

4-BROMOPHENYLTHIOUREA

Synthetic route

Thiourea,N-(4-bromophenyl)- Specification

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