3-Benzyl-1-methylthiourea

HCID 2735489

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Basic information

CAS: 2740-94-5
Standard SMILES: CNC(=S)NCc1ccccc1
InChIKey: GDUBTTXVKWIAKV-UHFFFAOYSA-N
Molecular formula: C9H12N2S
Average molar mass: 180.27 g/mol
Monoisotopic mass: 180.07211938

Names & identifiers

Preferred name: 3-Benzyl-1-methylthiourea
IUPAC: 1-benzyl-3-methylthiourea
English name: 1-BENZYL-3-METHYL-2-THIOUREA
Molecular formula: C9H12N2S
Molecular weight: 180.27

Names & synonyms

1-Benzyl-3-methyl-2-thiourea1-benzyl-3-methylthiourea3-Benzyl-1-methylthioureaXX5FUH5JS51-methyl-3-benzyl thioureaEINECS 220-369-3DTXSID70181830N-METHYL-N'-(PHENYLMETHYL)THIOUREARefChem:93058DTXCID10104321220-369-3GDUBTTXVKWIAKV-UHFFFAOYSA-N

Show more names

1-Methyl-3-benzylthiourea

2740-94-5N-Benzyl-N'-methylthiourea1-benzyl-3-methyl-thiourea1-methyl-3-(phenylmethyl)thioureaThiourea, N-methyl-N'-(phenylmethyl)-(methylamino)[benzylamino]methane-1-thioneMFCD00004924UNII-XX5FUH5JS5

Database identifiers

CAS: 2740-94-5
PubChem CID: 2735489
DTXSID: DTXSID70181830
UNII: XX5FUH5JS5
EC Number: 220-369-3
Nikkaji: J236.678I

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 56.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 141

Physicochemical properties

Melting point: 74 °C · 74 °C
Boiling point: 281.7 · 281.7±33.0 °C(Predicted)
Density: 1.117 · 1.117±0.06 g/cm3(Predicted)
pka: 14.54 · 14.54±0.70(Predicted)
CAS DataBase Reference: 2740 · 2740-94-5(CAS DataBase Reference)
FDA UNII: 5 FUH5JS5 · XX5FUH5JS5
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (50%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P