2-Methyl-2-thiopseudourea

HCID 5142CAS 2986-19-8

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Basic information

Standard SMILES: CSC(=N)N
InChIKey: SDDKIZNHOCEXTF-UHFFFAOYSA-N
Molecular formula: C2H6N2S
Average molar mass: 90.15 g/mol
Monoisotopic mass: 90.02516937

Names & identifiers

Preferred name: 2-Methyl-2-thiopseudourea
IUPAC: methyl carbamimidothioate
English name: Methyl carbamimidothioate
Molecular formula: C2H6N2S
Molecular weight: 90.15

Names & synonyms

2-methylisothioureamethyl carbamimidothioates-methylisothioureaCarbamimidothioic acid, methyl esterS-Methyl isothioureaS-methylthiourea2-methyl-2-thiopseudoureaS-MethylisothiouroniumS-MethylisothiopseudouroniummethylisothiuroniumES8C3884JW2-methyl-2-pseudothiourea

Show more names

SMTS-METHYLISOTHIOURONIUM SULFATES-METHYLISOTHIOUREA HEMISULFATE SALTMETHYLISOTHIOUREA SULFATES-METHYLTHIOURONIUM SULFATESMITSMT SULFATE

pseudourea, 2-methyl-2-thio-RefChem:1806912986-19-8S-Methyl-isothioureacarbamimidothioic acid methyl ester2-Methyl-isothioureaS-methylpseudothioureaMFCD00129752

Database identifiers

CAS: 2986-19-8
PubChem CID: 5142
DTXSID: DTXSID60903780
ChEMBL: CHEMBL356703
UNII: ES8C3884JW
Nikkaji: J62.826C

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 75.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 5
Formal charge: 0
Complexity: 42

Physicochemical properties

Melting point: 240 · 240-241 °C (dec.)(lit.)
Boiling point: 138.8 · 138.8±23.0 °C(Predicted)
Density: 1.26 · 1.26±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
solubility: 2 O: · H2O: 0.1 g/mL, clear, colorless
pka: 9.66 · 9.66±0.40(Predicted)
Appearance: Colorless to off-white Solid
InChI: InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4)
InChIKey: SDDKIZNHOCEXTF-UHFFFAOYSA-N
SMILES: C(=N)(SC)N
CAS DataBase Reference: 2986 · 2986-19-8(CAS DataBase Reference)
FDA UNII: 8 C3884JW · ES8C3884JW
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 301 · P301+P310
Hazard Codes: Xn
Risk Statements: 22 · 22
Safety Statements: 22 · 22-24/25
RIDADR: 2811 · 2811
WGK Germany: 3 · 3
RTECS: 9200000 · UM9200000

Safety & regulation

Safety data

wgk: 3
rtecs: UM9200000
ridadr: 2811
risk_code: 22
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xn
safety_code: 22-24/25
Hazard statements: H301
Precautionary statements: P301+P310

Chemistry & industry

Pharmacology

MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

Applications

UsesMethyl carbamimidothioate is an important organic reagent that can be used as a building block for the synthesis of many organic compounds, such as 2-(Methylthio)pyrimidine and so on.