Product Name

  • Name

    2-Methyl-2-thiopseudourea sulfate

  • EINECS 212-759-7
  • CAS No. 867-44-7
  • Article Data12
  • CAS DataBase
  • Density 1.28 g /cm3
  • Solubility H2O: 0.1 g/mL, clear, colorless
  • Melting Point 240-241 °C (dec.)(lit.)
  • Formula (C2H6N2S)2.H2SO4
  • Boiling Point 138.8 °C at 760 mmHg
  • Molecular Weight 278.378
  • Flash Point 37.7 °C
  • Transport Information
  • Appearance white crystalline powder
  • Safety 22-24/25
  • Risk Codes 22
  • Molecular Structure Molecular Structure of 867-44-7 (2-Methyl-2-thiopseudourea sulfate)
  • Hazard Symbols HarmfulXn
  • Synonyms Pseudourea, 2-methyl-2-thio-, sulfate (2:1);Carbamimidothioic acid, methyl-, sulfate (2:1);S-Methylisothiourea sulfate (2:1);Bis(2-methylisothiouronium) sulphate;S-Methylthiouronium sulfate (2:1);S-Methylisothiourea sulfate;S-Methylisothiourea hemisulfate;Pseudourea, 2-methyl-2-thio-, hydrogen sulfate;NSC 516;Methylthiopseudourea sulfate;Methylcarbamimidothioate sulfate (2:1);AI3-50026;2-Methyl-2-thiopseudourea sulfate (2:1);
  • PSA 158.15000
  • LogP 1.47090

Synthetic route

thiourea
17356-08-0

thiourea

dimethyl sulfate
77-78-1

dimethyl sulfate

S-Methylisothiourea sulfate
867-44-7

S-Methylisothiourea sulfate

Conditions
ConditionsYield
In water at 25 - 80℃; for 7h; Heating / reflux;80%
With N-benzyl-N,N,N-triethylammonium chloride In water for 6h; Reflux;78%
In water at 80℃; for 6.5h;26%
methanol
67-56-1

methanol

thiouronium hydrogensulfate
37622-16-5

thiouronium hydrogensulfate

S-Methylisothiourea sulfate
867-44-7

S-Methylisothiourea sulfate

di-tert-butyl dicarbonate
24424-99-5

di-tert-butyl dicarbonate

S-Methylisothiourea sulfate
867-44-7

S-Methylisothiourea sulfate

N,N'-bis-Boc-S-methyl-isothiourea
322474-21-5

N,N'-bis-Boc-S-methyl-isothiourea

Conditions
ConditionsYield
With sodium hydrogencarbonate In dichloromethane at 20℃; for 18h;100%
S-Methylisothiourea sulfate
867-44-7

S-Methylisothiourea sulfate

1-[4-(methylthio)phenyl]-4,4,4-trifluorobutane-1,3-dione
134731-32-1

1-[4-(methylthio)phenyl]-4,4,4-trifluorobutane-1,3-dione

2-(methylthio)-4-[4-(methylthio)phenyl]-6-(trifluoromethyl) pyrimidine
342651-54-1

2-(methylthio)-4-[4-(methylthio)phenyl]-6-(trifluoromethyl) pyrimidine

Conditions
ConditionsYield
With sodium acetate In acetic acid for 8h; Heating / reflux;100%
With sodium acetate In acetic acid for 8h; Heating / reflux;100%
S-Methylisothiourea sulfate
867-44-7

S-Methylisothiourea sulfate

1-{4-[9-chloro-7-(2,6-difluoro-phenyl)-5H-benzo[c]pyrimido[4,5-e]azepin-2-ylamino]-benzoyl}-2-methyl-isothiourea

1-{4-[9-chloro-7-(2,6-difluoro-phenyl)-5H-benzo[c]pyrimido[4,5-e]azepin-2-ylamino]-benzoyl}-2-methyl-isothiourea

Conditions
ConditionsYield
Stage #1: 4-{[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}benzoic acid With N-ethyl-N,N-diisopropylamine; fluoro-N,N,N',N'-tetramethylformamidinium hexafluorophosphate In DMF (N,N-dimethyl-formamide) at 20℃; for 0.166667h;
Stage #2: S-Methylisothiourea sulfate In DMF (N,N-dimethyl-formamide) at 20℃;		100%
C18H14ClNO3

C18H14ClNO3

S-Methylisothiourea sulfate
867-44-7

S-Methylisothiourea sulfate

methyl N-[(15-methyl-8-nitrotetracyclo[6.6.2.0(2,7).0(9,14)]hexadeca-2,4,6,9,11,13-hexaen-15-yl)carbonyl]imidothiocarbamate
900514-75-2

methyl N-[(15-methyl-8-nitrotetracyclo[6.6.2.0(2,7).0(9,14)]hexadeca-2,4,6,9,11,13-hexaen-15-yl)carbonyl]imidothiocarbamate

Conditions
ConditionsYield
With sodium hydroxide In dichloromethane; water at 0℃; for 1h;99%
2-bromo-pyridine
109-04-6

2-bromo-pyridine

S-Methylisothiourea sulfate
867-44-7

S-Methylisothiourea sulfate

2-methylsulfanyl-pyridine
18438-38-5

2-methylsulfanyl-pyridine

Conditions
ConditionsYield
With caesium carbonate In dimethyl sulfoxide at 80℃; for 4h; Reagent/catalyst; Temperature; Solvent;99%
S-Methylisothiourea sulfate
867-44-7

S-Methylisothiourea sulfate

2-bromopyrimidine
4595-60-2

2-bromopyrimidine

2-(methylsulfanyl)pyrimidine
823-09-6

2-(methylsulfanyl)pyrimidine

Conditions
ConditionsYield
With caesium carbonate In dimethyl sulfoxide at 80℃; for 1h;99%
para-bromoacetophenone
99-90-1

para-bromoacetophenone

S-Methylisothiourea sulfate
867-44-7

S-Methylisothiourea sulfate

4-(Methylthio)acetophenone
1778-09-2

4-(Methylthio)acetophenone

Conditions
ConditionsYield
With caesium carbonate In dimethyl sulfoxide at 80℃; for 1h;96%
S-Methylisothiourea sulfate
867-44-7

S-Methylisothiourea sulfate

para-nitrophenyl bromide
586-78-7

para-nitrophenyl bromide

1-methylthio-4-nitro-benzene
701-57-5

1-methylthio-4-nitro-benzene

Conditions
ConditionsYield
With caesium carbonate In dimethyl sulfoxide at 80℃; for 1h;96%
S-Methylisothiourea sulfate
867-44-7

S-Methylisothiourea sulfate

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

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

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

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

Conditions
ConditionsYield
With water; sodium carbonate In ethyl acetate for 2h; Heating;95%
2-chloropyridine
109-09-1

2-chloropyridine

S-Methylisothiourea sulfate
867-44-7

S-Methylisothiourea sulfate

2-methylsulfanyl-pyridine
18438-38-5

2-methylsulfanyl-pyridine

Conditions
ConditionsYield
With caesium carbonate In dimethyl sulfoxide at 80℃; for 7h;95%
2-bromo-1,3-benzothiazole
2516-40-7

2-bromo-1,3-benzothiazole

S-Methylisothiourea sulfate
867-44-7

S-Methylisothiourea sulfate

2-methylmercaptobenzothiazole
615-22-5

2-methylmercaptobenzothiazole

Conditions
ConditionsYield
With caesium carbonate In dimethyl sulfoxide at 80℃; for 1h;95%
3-bromoquinoline
5332-24-1

3-bromoquinoline

S-Methylisothiourea sulfate
867-44-7

S-Methylisothiourea sulfate

3-Methylsulfenylquinoline
51934-46-4

3-Methylsulfenylquinoline

Conditions
ConditionsYield
With caesium carbonate In dimethyl sulfoxide at 80℃; for 6h;95%
With caesium carbonate In dimethyl sulfoxide at 80℃; for 12h;80%
4-bromoisoquinoline
1532-97-4

4-bromoisoquinoline

S-Methylisothiourea sulfate
867-44-7

S-Methylisothiourea sulfate

4-(methylthio)isoquinoline
38896-71-8

4-(methylthio)isoquinoline

Conditions
ConditionsYield
With caesium carbonate In dimethyl sulfoxide at 110℃; for 3h;95%
2-bromoindene
10485-09-3

2-bromoindene

S-Methylisothiourea sulfate
867-44-7

S-Methylisothiourea sulfate

(1H-inden-2-yl)(methyl)sulfane
90474-74-1

(1H-inden-2-yl)(methyl)sulfane

Conditions
ConditionsYield
With caesium carbonate In dimethyl sulfoxide at 80℃; for 2h;95%
S-Methylisothiourea sulfate
867-44-7

S-Methylisothiourea sulfate

2-(p-Methoxyphenyl)-3-dimethylaminopropenylidenedimethylamine perchlorate

2-(p-Methoxyphenyl)-3-dimethylaminopropenylidenedimethylamine perchlorate

2-Methylthio-5-(p-methoxyphenyl)pyrimidine
31408-44-3

2-Methylthio-5-(p-methoxyphenyl)pyrimidine

Conditions
ConditionsYield
With pyridine at 80℃; for 6h;94%
S-Methylisothiourea sulfate
867-44-7

S-Methylisothiourea sulfate

(3E)-1,1,1-trifluoro-4-methoxy-pent-3-en-2-one
135351-20-1

(3E)-1,1,1-trifluoro-4-methoxy-pent-3-en-2-one

6-methyl-2-methylsulfanyl-4-trifluoromethyl-pyrimidine
62772-91-2

6-methyl-2-methylsulfanyl-4-trifluoromethyl-pyrimidine

Conditions
ConditionsYield
With pyridine In water for 21h; Heating;94%
S-Methylisothiourea sulfate
867-44-7

S-Methylisothiourea sulfate

methyl chloroformate
79-22-1

methyl chloroformate

1,3-Dicarbomethoxy-S-methylisothiourea
34840-23-8

1,3-Dicarbomethoxy-S-methylisothiourea

Conditions
ConditionsYield
Stage #1: S-Methylisothiourea sulfate; methyl chloroformate In water at 0℃; for 0.0833333h;
Stage #2: With sodium hydroxide In water for 5h; pH=Ca. 9;		93%
With sodium hydroxide; sodium acetate; acetic acid In water
4-methoxycarbonylphenyl bromide
619-42-1

4-methoxycarbonylphenyl bromide

S-Methylisothiourea sulfate
867-44-7

S-Methylisothiourea sulfate

methyl 4-(methylthio)benzoate
3795-79-7

methyl 4-(methylthio)benzoate

Conditions
ConditionsYield
With caesium carbonate In dimethyl sulfoxide at 80℃; for 4h;93%
1-((2-methylbut-2-yl)carbamoyl)prop-1-en-2-yl 3,5-diamino-6-bromopyrazine-2-carboxylate
1432294-12-6

1-((2-methylbut-2-yl)carbamoyl)prop-1-en-2-yl 3,5-diamino-6-bromopyrazine-2-carboxylate

S-Methylisothiourea sulfate
867-44-7

S-Methylisothiourea sulfate

3,5-diamino-6-bromo-N-[(methylsulfanyl)methanimidoyl]pyrazine-2-carboxamide
1432294-13-7

3,5-diamino-6-bromo-N-[(methylsulfanyl)methanimidoyl]pyrazine-2-carboxamide

Conditions
ConditionsYield
With water; sodium hydroxide In tetrahydrofuran; tert-butyl methyl ether at 20℃;92%
With water; sodium hydroxide In tetrahydrofuran; water at 20℃;5.44 g
With sodium hydroxide In tetrahydrofuran; tert-butyl methyl ether; water at 20℃;
Stage #1: S-Methylisothiourea sulfate With sodium hydroxide In water
Stage #2: 1-((2-methylbut-2-yl)carbamoyl)prop-1-en-2-yl 3,5-diamino-6-bromopyrazine-2-carboxylate In tetrahydrofuran; tert-butyl methyl ether; water at 20℃;
With sodium hydroxide In tetrahydrofuran; tert-butyl methyl ether; water at 20℃;
2-bromo-5-methoxypyridine
105170-27-2

2-bromo-5-methoxypyridine

S-Methylisothiourea sulfate
867-44-7

S-Methylisothiourea sulfate

5-methoxy-2-(methylthio)pyridine

5-methoxy-2-(methylthio)pyridine

Conditions
ConditionsYield
With caesium carbonate In dimethyl sulfoxide at 80℃; for 5h;92%
2-bromoquinoline
2005-43-8

2-bromoquinoline

S-Methylisothiourea sulfate
867-44-7

S-Methylisothiourea sulfate

2-(methylthio)quinoline
40279-26-3

2-(methylthio)quinoline

Conditions
ConditionsYield
With caesium carbonate In dimethyl sulfoxide at 80℃; for 6h;92%

2-Methyl-2-thiopseudourea sulfate Chemical Properties

Molecular structure of Carbamimidothioic acid, methyl ester, sulfate (2:1) (CAS NO.867-44-7) is:

Product Name: Carbamimidothioic acid, methyl ester, sulfate (2:1)
CAS Registry Number: 867-44-7
IUPAC Name: Methyl carbamimidothioate; sulfuric acid
Molecular Weight: 278.37336 [g/mol]
Molecular Formula: C4H14N4O4S3
H-Bond Donor: 6
H-Bond Acceptor: 8
Solubility: H2O: 0.1 g/mL, clear, colorless
Density: 1.28 g/cm3
Water Solubility: 260 g/L (20 °C)
Stability: Stable. Incompatible with strong oxidizing agents.
Melting Point: 240-241 °C (dec.)(lit.)
Flash Point: 37.7 °C
Enthalpy of Vaporization: 37.61 kJ/mol
Boiling Point: 138.8 °C at 760 mmHg
Vapour Pressure: 6.62 mmHg at 25°C
Product Categories: pharmacetical; Nitric Oxide

2-Methyl-2-thiopseudourea sulfate Uses

 Carbamimidothioic acid, methyl ester, sulfate (2:1) (CAS NO.867-44-7) is used as pharmaceutical intermediates and pesticide intermediates.

2-Methyl-2-thiopseudourea sulfate Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LDLo intravenous 663mg/kg (663mg/kg)   Therapie. Vol. 14, Pg. 700, 1959.
mouse LD50 intraperitoneal 400mg/kg (400mg/kg)   National Technical Information Service. Vol. AD438-895,
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#05644,

2-Methyl-2-thiopseudourea sulfate Safety Profile

Hazard Codes: HarmfulXn
Risk Statements: 22
22:  Harmful if swallowed  
Safety Statements: 22-24/25
22:  Do not breathe dust 
24/25:  Avoid contact with skin and eyes 
WGK Germany: 3
RTECS: UM9200000
HS Code: 29309070

2-Methyl-2-thiopseudourea sulfate Specification

 Carbamimidothioic acid, methyl ester, sulfate (2:1) , its cas register number is 867-44-7. It also can be called 2-Methyl-2-thiopseudourea sulfate ; 2-Methyl-2-thiopseudourea sulfate (2:1) ; AI3-50026 ; Methylcarbamimidothioate sulfate (2:1) ; Methylthiopseudourea sulfate ; NSC 516 ; Pseudourea, 2-methyl-2-thio-, hydrogen sulfate ; S-Methylisothiourea hemisulfate ; S-Methylisothiourea sulfate ; S-Methylisothiourea sulfate (2:1) ; S-Methylthiouronium sulfate (2:1) ; Bis(2-methylisothiouronium) sulphate ; Carbamimidothioic acid, methyl-, sulfate (2:1) ; Pseudourea, 2-methyl-2-thio-, sulfate (2:1) . It is a white crystalline powder.

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