1-Methyl-1-phenylthiourea

HCID 723631CAS 4104-75-0

Substructure search Find similar structures

Basic information

Standard SMILES: CN(C(N)=S)c1ccccc1
InChIKey: MCWZNJNWGQPUGL-UHFFFAOYSA-N
Molecular formula: C8H10N2S
Average molar mass: 166.25 g/mol
Monoisotopic mass: 166.05646932

Overview

N-methyl-N-phenylthiourea is a member of benzenes.

Names & identifiers

Preferred name: 1-Methyl-1-phenylthiourea
IUPAC: 1-methyl-1-phenylthiourea
English name: N-METHYL-N-PHENYLTHIOUREA
Molecular formula: C8H10N2S
Molecular weight: 166.24

Names & synonyms

N-methyl-N-phenylthiourea1-Methyl-1-phenylthiourea4104-75-0Thiourea, N-methyl-N-phenyl-UF9CTT47KBEINECS 223-877-3NSC-87749DTXSID00194014NSC 87749UREA, 1-METHYL-1-PHENYL-2-THIO-RefChem:76198DTXCID10116505

Show more names

BUTTPARK 92\57-671-Phenyl-1-methylthiourea1-Phenyl-1-methyl-thiourea

223-877-31-Methyl-1-phenyl-2-thioureaMFCD00086629Thiourea, methylphenyl-amino(methylphenylamino)methane-1-thione1-methyl-1-phenyl-thioureaNSC87749Maybridge1_000090

Database identifiers

CAS: 4104-75-0
PubChem CID: 723631
DTXSID: DTXSID00194014
ChEMBL: CHEMBL1337079
ChEBI: CHEBI:194977
UNII: UF9CTT47KB
EC Number: 223-877-3
Nikkaji: J224.912J

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 61.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 141

Experimental & physicochemical properties

LogP0.85

Physicochemical properties

Melting point: 99 °C · 99 °C
Boiling point: 267.1 · 267.1±23.0 °C(Predicted)
Density: 1 · 1+-.0.06 g/cm3(Predicted)
pka: 15.13 · 15.13±0.29(Predicted)
Water Solubility: Insoluble in water.
CAS DataBase Reference: 4104 · 4104-75-0(CAS DataBase Reference)
FDA UNII: 9 CTT47KB · UF9CTT47KB
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 280 f-P309-P310 · P280f-P309-P310
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39
RIDADR: 2811 · UN2811
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: II
HS Code: 2930909899 · 2930909899
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 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 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory.

Safety data

ridadr: UN2811
hs_code: 2930909899
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS06
hazard_note: Irritant
safety_code: 26-36/37/39
hazard_class: 6.1
packing_group: II
Hazard statements: H301
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P280f-P309-P310