CAS 6972-05-0 1,1-Dimethyl-2-thiourea (HCID 3034192)

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Basic information

CAS: 6972-05-0
Standard SMILES: CN(C)C(N)=S
InChIKey: ZQGWBPQBZHMUFG-UHFFFAOYSA-N
Molecular formula: C3H8N2S
Average molar mass: 104.18 g/mol
Monoisotopic mass: 104.04081944

Names & identifiers

Preferred name: 1,1-Dimethyl-2-thiourea
IUPAC: 1,1-dimethylthiourea
English name: 1,1-Dimethyl-thiourea
Molecular formula: C3H8N2S
Molecular weight: 104.17

Names & synonyms

N,N-Dimethylthiourea1,1-Dimethyl-2-thioureaE9F6NSU1N5EINECS 230-204-7NSC 67246NSC-67246UNII-E9F6NSU1N5AI3-17358DTXSID80220007RefChem:71100DTXCID40142498230-204-7

Show more names

Thiourea, N,N-dimethyl- (9ci)1,1-Dimethylthiourea - [D94110]Urea, 1,1-dimethyl-2-thio- (8ci)

ZQGWBPQBZHMUFG-UHFFFAOYSA-N1,1-Dimethylthiourea6972-05-0Thiourea, N,N-dimethyl-1,1-dimethyl-thioureaUrea, 1,1-dimethyl-2-thio-MFCD00060474NSC67246

Database identifiers

CAS: 6972-05-0
PubChem CID: 3034192
DTXSID: DTXSID80220007
UNII: E9F6NSU1N5
EC Number: 230-204-7
Nikkaji: J8.870F

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 61.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 6
Formal charge: 0
Complexity: 59

Physicochemical properties

Melting point: 163 · 163-164 °C
Boiling point: 144.6 · 144.6±23.0 °C(Predicted)
Density: 1.108 · 1.108±0.06 g/cm3(Predicted)
pka: 15.52 · 15.52±0.29(Predicted)
InChI: InChI=1S/C3H8N2S/c1-5(2)3(4)6/h1-2H3,(H2,4,6)
InChIKey: ZQGWBPQBZHMUFG-UHFFFAOYSA-N
SMILES: N(C)(C)C(N)=S
FDA UNII: 9 F6NSU1N5 · E9F6NSU1N5
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 501 · P501-P270-P264-P301+P310+P330-P405
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.