N-(Phenylmethyl)thiourea

HCID 737375

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Basic information

CAS: 621-83-0
Standard SMILES: NC(=S)NCc1ccccc1
InChIKey: UCGFRIAOVLXVKL-UHFFFAOYSA-N
Molecular formula: C8H10N2S
Average molar mass: 166.25 g/mol
Monoisotopic mass: 166.05646932

Overview

benzylthiourea has been reported in Vasconcellea cauliflora and Carica papaya with data available.

Names & identifiers

Preferred name: N-(Phenylmethyl)thiourea
IUPAC: benzylthiourea
English name: Benzylthiourea
Molecular formula: C8H10N2S
Molecular weight: 166.24

Names & synonyms

Benzylthiourea621-83-0Thiourea, (phenylmethyl)-Urea, 1-benzyl-2-thio-NSC-15510MRP6Y7412KDTXSID40211158N-(Phenylmethyl)thioureaRefChem:828560DTXCID40133649210-709-91-benzylthiourea

Show more names

Benzylthiourea >1-BENZYL-2-THIOUREA(phenylmethyl)-Thiourea1-(Phenylmethyl)thioureaThiourea, N-(phenylmethyl)-

1-Benzyl-2-thioureaN-BenzylthioureaMFCD00041370N-benzyl thioureaUNII-MRP6Y7412KAmino[benzylamino]methane-1-thioneCHEMBL1087841HMS1724A04

Database identifiers

CAS: 621-83-0
PubChem CID: 737375
DTXSID: DTXSID40211158
ChEMBL: CHEMBL1087841
UNII: MRP6Y7412K
EC Number: 210-709-9
Nikkaji: J94.947G

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 70.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 130

Physicochemical properties

Melting point: 163 · 163-165°C
Boiling point: 300.9 · 300.9±35.0 °C(Predicted)
Density: 1.189 · 1.189±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 14.77 · 14.77±0.29(Predicted)
color: White to Almost white
λmax: 259 nm · 259nm(DMSO(5vol%))(lit.)
BRN: 972372 · 972372
InChI: InChI=1S/C8H10N2S/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)
InChIKey: UCGFRIAOVLXVKL-UHFFFAOYSA-N
SMILES: N(CC1=CC=CC=C1)C(N)=S
CAS DataBase Reference: 621 · 621-83-0(CAS DataBase Reference)
FDA UNII: 6 Y7412K · MRP6Y7412K
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 280 f-P301+P310-P330-P501a · P280f-P301+P310-P330-P501a
Risk Statements: 22 · 22
Safety Statements: 22 · 22-36/37
RIDADR: 2811 · UN 2811 6.1/PG III
HazardClass: IRRITANT
PackingGroup: III
HS Code: 2930909899 · 2930909899
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (75%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (75%)

Safety data

ridadr: UN 2811 6.1/PG III
hs_code: 2930909899
risk_code: 22
Signal word: Danger
Symbol(GHS): GHS06
safety_code: 22-36/37
hazard_class: 6.1
packing_group: III
Hazard statements: H301
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P280f-P301+P310-P330-P501a