2-Methyl-2-thiopseudourea sulfate

HCID 75270CAS 14527-26-5

Substructure search Find similar structures

Basic information

Standard SMILES: CSC(=N)N.O=S(=O)(O)O
InChIKey: NNBBQNFHCVVQHZ-UHFFFAOYSA-N
Molecular formula: C2H8N2O4S2
Average molar mass: 188.23 g/mol
Monoisotopic mass: 187.99254874

Names & identifiers

Preferred name: 2-Methyl-2-thiopseudourea sulfate
IUPAC: methyl carbamimidothioate;sulfuric acid
English name: 2-METHYL-2-THIOPSEUDOUREA,SULFATE
Molecular formula: C2H8N2O4S2
Molecular weight: 188.23

Names & synonyms

RefChem:475223SMethylisothiourea sulfateSMethylisothiourea hemisulfateSMethylisothiourea sulfate (2:1)SMethylthiouronium sulfate (2:1)Bis(2methylisothiouronium) sulphatePseudourea, 2methyl2thio, hydrogen sulfatePseudourea, 2methyl2thio, sulfate (2:1)Carbamimidothioic acid, methyl, sulfate (2:1)2-Methyl-2-thiopseudourea sulfate14527-26-52260-00-6

Show more names

Einecs 238-544-8S-METHYLTHIOUREA SULFATEmethylthiopseudoureasulfate2-methylisothiouroniumsulfates-methylpseudothioureasulfates-methylisothioureasulfate(1:1)2-Methyl-2-thiopseudourea monosulfate2-methyl-2-thio-pseudouresulfate(1:1)2-methylisothiouronium hydrogen sulphate

Methyl carbamimidothioate sulfateCarbamimidothioic acid, methyl ester, sulfateCarbamimidothioic acid, methyl ester, sulfate (1:1)S-Methylthiopseudourea sulfatemethyl imidothiocarbamate sulfateUSAF EK-12312-Methyl-2-thiopeudourea sulfateS-Methylisothioureasulfate

Database identifiers

CAS: 14527-26-5、2260-00-6、867-44-7
PubChem CID: 75270
DTXSID: DTXSID50932549
ChEMBL: CHEMBL1256354
EC Number: 218-860-2、238-544-8

Properties

Computed structural properties

Topological polar surface area: 158 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 124

Physicochemical properties

storage temp.: RT, stored under nitrogen
Appearance: White to off-white Solid
EPA Substance Registry System: 2 · 2-Methyl-2-thiopseudourea monosulfate (14527-26-5)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
HazardClass: IRRITANT

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationCarbamimidothioic acid, methyl ester, sulfate (1:?): INACTIVE

Applications

UsesMethyl Carbamimidothioate Sulfate is an inhibitor of inducible nitric oxide synthetase (iNOS). It is also used in the preparation of cephalosporins (1-azacephem) and methanesulfonyl chloride.