2-Methylisothiouronium chloride supplier

Name
2-methylisothiouronium chloride
EINECS 258-372-7
CAS No. 53114-57-1
Article Data4
CAS DataBase
Density 1.26 g/cm³
Solubility
Melting Point
Formula C₂H₇ClN₂S
Boiling Point 138.8 °C at 760 mmHg
Molecular Weight 126.61
Flash Point 37.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-Methylisothiouronium chloride;S-Methylisothiourea chloride;S-Methylisothiuronium chloride;
PSA 75.17000
LogP 1.84490

Synthetic route

: 2780-75-8
S-methyl-isothiouronium picrate

: 53114-57-1
S-methylisothiourea hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride for 18h; Ambient temperature;	70%

: 67-56-1
methanol

: 17356-08-0
thiourea

: 53114-57-1
S-methylisothiourea hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride for 24h; Reflux;	70%
With hydrogenchloride In water for 12h; Reflux;	65%

: 17356-08-0
thiourea

: 79-22-1
methyl chloroformate

: 53114-57-1
S-methylisothiourea hydrochloride

: 53114-57-1
S-methylisothiourea hydrochloride

: 197159-31-2
(S)-2-tert-butoxycarbonylamino-5-oxodeca-6-ynoic acid tert-butyl ester

: 197159-49-2
(S)-α-tert-butoxycarbonylamino-γ-(2-methylthio-6-propylpyrimidin-4-yl)butyric acid α-tert-butyl ester

Conditions

Conditions	Yield
With sodium carbonate In acetonitrile Heating;	95%

: 53114-57-1
S-methylisothiourea hydrochloride

: 100-52-7
benzaldehyde

Wang's resin-bound -OCOCH2CO2CH2CF3: Wang's resin-bound -OCOCH2CO2CH2CF3

: 2-methylsulfanyl-6-oxo-4-phenyl-1,6-dihydro-pyrimidine-5-carboxylic acid

Conditions

Conditions	Yield
Multistep reaction;	94%

...Expand

: 58214-53-2
2,3,5-tri-O-benzoyl-β-D-ribofuranosyl isothiocyanate

: 53114-57-1
S-methylisothiourea hydrochloride

: 77049-63-9
1-(2,3,5-tri-O-benzoyl-β-D-ribofuranosyl)-4-S-methylisothiobiuret

Conditions

Conditions	Yield
With triethylamine In acetonitrile for 3h; Ambient temperature;	92%

: 60705-25-1
4,4-dimethoxy-3-oxo-butyric acid methyl ester

: 53114-57-1
S-methylisothiourea hydrochloride

: 21326-25-0
6-(dimethoxymethyl)-2-(methylthio)pyrimidin-4-ol

Conditions

Conditions	Yield
With potassium carbonate In water at 20℃;	92%

: 53114-57-1
S-methylisothiourea hydrochloride

: 197159-33-4
(S)-2-tert-butoxycarbonylamino-4-oxo-6-phenylhex-5-ynoic acid tert-butyl ester

: 197159-55-0
(S)-α-tert-butoxycarbonylamino-β-(2-methylthio-6-phenylpyrimidin-4-yl)propanoic acid α-tert-butyl ester

Conditions

Conditions	Yield
With sodium carbonate In acetonitrile at 40℃;	91%

: 53114-57-1
S-methylisothiourea hydrochloride

: 311348-66-0
4-oxo-nona-2,5-diynoic acid ethyl ester

: 2-methylthio-6-pent-1-ynyl-pyrimidine-4-carboxylic acid ethyl ester

Conditions

Conditions	Yield
With potassium carbonate In water; acetonitrile at 20℃; for 0.5h;	90%

: C14H11ClO4

: 53114-57-1
S-methylisothiourea hydrochloride

: ethyl 2-[9-chloro-2-(methylthio)-5H-chromeno[4,3-d]pyrimidin-5-yl]acetate

Conditions

Conditions	Yield
Stage #1: S-methylisothiourea hydrochloride With base In ethanol for 0.166667h; Stage #2: C14H11ClO4 In ethanol at 20℃; for 5h;	89%

: 53114-57-1
S-methylisothiourea hydrochloride

: 263006-28-6
1-((2S,4S,5R)-4-Benzyloxy-5-benzyloxymethyl-tetrahydro-furan-2-yl)-3-phenyl-propynone

: 263006-34-4
4-((4S,5R)-4-Benzyloxy-5-benzyloxymethyl-tetrahydro-furan-2-yl)-2-methylsulfanyl-6-phenyl-pyrimidine

Conditions

Conditions	Yield
With sodium carbonate In water; acetonitrile at 80℃; for 24h; Condensation; cyclization;	88%

: 53114-57-1
S-methylisothiourea hydrochloride

: 14152-97-7
2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl isothiocyanate

: 69435-12-7
1-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-4-methylisothiobiuret

Conditions

Conditions	Yield
With triethylamine In acetonitrile for 3h; Ambient temperature;	87%

: 53114-57-1
S-methylisothiourea hydrochloride

: 197159-35-6
(S)-2-tert-butoxycarbonylamino-4-oxohex-5-ynoic acid tert-butyl ester

: 197159-61-8
(S)-α-tert-butoxycarbonylamino-β-(2-methylthiopyrimidin-4-yl)propanoic acid α-tert-butyl ester

Conditions

Conditions	Yield
With sodium carbonate In acetonitrile at 40℃;	87%

: 53114-57-1
S-methylisothiourea hydrochloride

: 6684-06-6
2-chloro-3-pyridinesulfonyl chloride

: N3-[1-amino-1-methylsulfanylmethylidene]-2-chloro-3-pyridinesulfonamide

Conditions

Conditions	Yield
With potassium hydroxide In dichloromethane; water at 0 - 20℃; for 8h;	87%

: 53114-57-1
S-methylisothiourea hydrochloride

: 311348-65-9
4-oxo-6-phenyl-hexa-2,5-diynoic acid ethyl ester

: 2-methylthio-6-phenylethynyl pyrimidine-4-carboxylic acid ethyl ester

Conditions

Conditions	Yield
With potassium carbonate In water; acetonitrile at 20℃; for 0.5h;	85%

: 53114-57-1
S-methylisothiourea hydrochloride

: 311348-67-1
4-oxo-deca-2,5-diynoic acid ethyl ester

: 6-hex-1-ynyl-2-methylthio-pyrimidine-4-carboxylic acid ethyl ester

Conditions

Conditions	Yield
With potassium carbonate In water; acetonitrile at 20℃; for 0.5h;	85%

: 53114-57-1
S-methylisothiourea hydrochloride

: 501-53-1
benzyl chloroformate

: 25508-19-4
N-benzyloxycarbonyl-S-methyl-isothiourea

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 0 - 20℃;	84%

: 53114-57-1
S-methylisothiourea hydrochloride

: 197159-29-8
(S)-2-tert-butoxyxarbonylamino-5-oxohept-6-ynoic acid tert-butyl ester

: 197159-45-8
(S)-α-tert-butoxycarbonylamino-γ-(2-methylthiopyrimidin-4-yl)butyric acid α-tert-butyl ester

Conditions

Conditions	Yield
With sodium carbonate In acetonitrile Heating;	82%

: N-(10-aminodecyl)-aminomethanephosphonic acid monohydrate

: 3019-36-1
guanidine-N-phosphoric acid

: 53114-57-1
S-methylisothiourea hydrochloride

: N-(10-guanidinodecyl)-aminomethanephosphonic acid monohydrate

Conditions

Conditions	Yield
With sodium hydroxide; methyloxirane In methanol; water	81%

...Expand

: 13138-33-5
3-aminopropanephosphonic acid

: 53114-57-1
S-methylisothiourea hydrochloride

: 3-guanidinopropanephosphonic acid

Conditions

Conditions	Yield
With potassium hydroxide at 60℃; for 4h;	80.3%

: 53114-57-1
S-methylisothiourea hydrochloride

: 311348-69-3
4-oxo-hepta-2,5-diynedioic acid diethyl ester

: 6-ethoxycarbonylethynyl-2-methylsulfanyl-pyrimidine-4-carboxylic acid ethyl ester

Conditions

Conditions	Yield
With potassium carbonate In water; acetonitrile at 20℃; for 0.5h;	80%

: 53114-57-1
S-methylisothiourea hydrochloride

: 197159-27-6
(S)-2-tert-butoxycarbonylamino-5-oxo-7-phenylhept-6-ynoic acid tert-butyl ester

: 197159-43-6
(S)-α-tert-butoxycarbonylamino-γ-(2-methylthio-6-phenylpyrimidin-4-yl)butyric acid α-tert-butyl ester

Conditions

Conditions	Yield
With sodium carbonate In acetonitrile Heating;	79%

: 56246-58-3
β-pinene oxide

: 53114-57-1
S-methylisothiourea hydrochloride

: 436799-38-1
7,7-dimethyl-2-[(methylthio)methyl]bicyclo[3.1.1]heptan-2-ol

Conditions

Conditions	Yield
With sodium ethanolate In ethanol at 90℃; for 5h;	78%

: 66129-60-0
ethyl-3-(dimethylamino)-2-(phenylcarbonyl)prop-2-enoate

: 53114-57-1
S-methylisothiourea hydrochloride

: 77995-06-3
5-ethoxycarbonyl-6-(4'-fluorophenyl)-2-(methylamino)pyrimidine

Conditions

Conditions	Yield
With sodium ethanolate In ethanol Heating; reflux overnight;	77%

: 53114-57-1
S-methylisothiourea hydrochloride

: 757235-51-1
2-oxo-4-piperidin-1-yl-6-p-tolyl-2H-pyran-3-carbonitrile

: 2'-amino-6'-(p-tolyl)-3,4,5,6-tetrahydro-2H-[1,4']bipyridinyl-3'-carbonitrile

Conditions

Conditions	Yield
potassium hydroxide In N,N-dimethyl-formamide for 1.5h;	76%

: 53114-57-1
S-methylisothiourea hydrochloride

: 94835-43-5
6-(4-bromophenyl)-2-oxo-4-(piperidin-1-yl)-2H-pyran-3-carbonitrile

: 2'-amino-6'-(4-bromophenyl)-3,4,5,6-tetrahydro-2H-[1,4']bipyridinyl-3'-carbonitrile

Conditions

Conditions	Yield
potassium hydroxide In N,N-dimethyl-formamide for 1.33333h;	76%

: 53114-57-1
S-methylisothiourea hydrochloride

: 35622-29-8
8-aminooctanephosphonic acid

: 8-guanidinooctanephosphonic acid

Conditions

Conditions	Yield
With potassium hydroxide at 60℃; for 4h;	75%

: 53114-57-1
S-methylisothiourea hydrochloride

: 94835-37-7
4-piperidino-3-cyano-2H-pyran-2-one

: 2'-amino-6'-phenyl-3,4,5,6-tetrahydro-2H-[1,4']bipyridinyl-3'-carbonitrile

Conditions

Conditions	Yield
potassium hydroxide In N,N-dimethyl-formamide for 1.25h;	75%

: 76240-19-2
4-ethoxy-2-oxobut-3-enoic acid ethyl ester

: 53114-57-1
S-methylisothiourea hydrochloride

: ethyl-2-methylsulfanylpyrimidine-4-carboxylate

Conditions

Conditions	Yield
With triethylamine In 1,4-dioxane at 100℃; for 48h;	75%

: C9H14O4

: 53114-57-1
S-methylisothiourea hydrochloride

: ethyl 2-(methylthio)-5-methylpyrimidine-4-carboxylate

Conditions

Conditions	Yield
With triethylamine In 1,4-dioxane at 100℃; for 48h;	75%

: 82979-45-1
methyl 2-chloro-2-cyclopropylideneacetate

: 53114-57-1
S-methylisothiourea hydrochloride

: 908009-76-7
3-methylthio-2,4-diazabicylo[4.2.0]octa-1(6),2-dien-5-one

Conditions

Conditions	Yield
With triethylamine In 1,4-dioxane at 50℃; for 48h;	74%

: 53114-57-1
S-methylisothiourea hydrochloride

: 263006-27-5
1-((2S,4S,5R)-4-Benzyloxy-5-benzyloxymethyl-tetrahydro-furan-2-yl)-undec-2-yn-1-one

: 263006-32-2
4-((4S,5R)-4-Benzyloxy-5-benzyloxymethyl-tetrahydro-furan-2-yl)-2-methylsulfanyl-6-octyl-pyrimidine

Conditions

Conditions	Yield
With sodium carbonate In water; acetonitrile at 80℃; for 24h; Condensation; cyclization;	73%

: 53114-57-1
S-methylisothiourea hydrochloride

: 757235-61-3
2-oxo-4-(piperidin-1-yl)-6-(thiophen-2-yl)-2H-pyran-3-carbonitrile

: 2'-amino-6'-thiophen-2-yl-3,4,5,6-tetrahydro-2H-[1,4']bipyridinyl-3'-carbonitrile

Conditions

Conditions	Yield
potassium hydroxide In N,N-dimethyl-formamide for 1.16667h;	73%

2-Methylisothiouronium chloride Specification

The 2-Methylisothiouronium chloride, with the CAS registry number 53114-57-1, is also known as Carbamimidothioic acid, methyl ester, hydrochloride (1:1). Its EINECS registry number is 258-372-7. This chemical's molecular formula is C₂H₇ClN₂S and molecular weight is 126.6084. What's more, its systematic name is Amino(methylsulfanyl)methaniminium chloride.

Physical properties about 2-Methylisothiouronium chloride are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 2; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 31.55 Å²; (10)Flash Point: 37.7 °C; (11)Enthalpy of Vaporization: 37.61 kJ/mol; (12)Boiling Point: 138.8 °C at 760 mmHg; (13)Vapour Pressure: 6.62 mmHg at 25 °C.

Preparation of 2-Methylisothiouronium chloride: this chemical is prepared by Picric acid; S-methyl-thiuronium-picrate at ambient temperature. The reaction needs reagent aq. HCl. The reaction time is 18 hours. The yield is about 70 %.

The 2-Methylisothiouronium chloride can be obtained by Picric acid; S-methyl-thiuronium-picrate.

Uses of 2-Methylisothiouronium chloride: it is used to produce other chemicals. For example, it is used to produce 2-Guanidinoethanphosphorsaeure. The reaction needs reagent aq. KOH. The reaction time is 4 hours with reaction temperature of 60 °C. The yield is about 48.6 %.

2-Methylisothiouronium chloride can react with (2-Amino-ethyl)-phosphonic acid to get 2-Guanidinoethanphosphorsaeure.

You can still convert the following datas into molecular structure:
(1) SMILES: [Cl-].S(/C(=[NH2+])N)C
(2) InChI: InChI=1/C2H6N2S.ClH/c1-5-2(3)4;/h1H3,(H3,3,4);1H
(3) InChIKey: KRYWEAYKLGCRRH-UHFFFAOYAS

Product Name

2-methylisothiouronium chloride

Synthetic route

2-Methylisothiouronium chloride Specification

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