4-Thioureidoanisole

HCID 667549CAS 2293-07-4

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc(NC(N)=S)cc1
InChIKey: SRYLJBWDZZMDSK-UHFFFAOYSA-N
Molecular formula: C8H10N2OS
Average molar mass: 182.25 g/mol
Monoisotopic mass: 182.05138394

Names & identifiers

Preferred name: 4-Thioureidoanisole
IUPAC: (4-methoxyphenyl)thiourea
English name: 4-Methoxyphenylthiourea
Molecular formula: C8H10N2OS
Molecular weight: 182.24

Names & synonyms

1-(4-Methoxyphenyl)thiourea2293-07-4(4-Methoxyphenyl)thioureaN-(4-Methoxyphenyl)thioureap-AnisylthioureaN-p-AnisylthioureaThiourea, (4-methoxyphenyl)-(p-Methoxyphenyl)thioureaThiourea, N-(4-methoxyphenyl)-N-(p-Methoxyphenyl)thiourea4-Methoxyphenyl thiourea4-Thioureidoanisole

Show more names

4-Methoxyphenylthioureap-Methoxyphenyl thioureaP-methoxybenzyl thiourea(4-methoxyphenyl)-thioure4-Methoxyphenylthiourea,98%4-Methoxyphenylthiourea,96%

NSC 79869UREA, 1-(p-METHOXYPHENYL)-2-THIO-NSC 402583GF66AP2S551-(P-METHOXYPHENYL)THIOUREAEINECS 218-931-8NSC-79869NSC-402583

Database identifiers

CAS: 2293-07-4
PubChem CID: 667549
DTXSID: DTXSID90177472
ChEMBL: CHEMBL1094724
UNII: GF66AP2S55
EC Number: 218-931-8
Nikkaji: J30.220A

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 79.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 155

Physicochemical properties

Melting point: 223 · 223-225 °C
Boiling point: 311 · 311.0±44.0 °C(Predicted)
Density: 1.287 · 1.287±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 13.13 · 13.13±0.70(Predicted)
form: powder to crystal
color: White to Light yellow to Light orange
BRN: 777238 · 777238
CAS DataBase Reference: 2293 · 2293-07-4(CAS DataBase Reference)
FDA UNII: 66 AP2S55 · GF66AP2S55
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 280 f-P309-P310 · P280f-P309-P310
Hazard Codes: T,Xi
Risk Statements: 23 · 23/24/25
Safety Statements: 45 · 45-38-36/37/39-28A-36/37
RIDADR: 2811 · 2811
RTECS: 6825000 · YT6825000
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: II
HS Code: 2930909899 · 2930909899

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301+H311+H331 (86.7%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

rtecs: YT6825000
ridadr: 2811
hs_code: 2930909899
risk_code: 23/24/25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T,Xi
hazard_note: Irritant
safety_code: 45-38-36/37/39-28A-36/37
hazard_class: 6.1
packing_group: II
Hazard statements: H301
Precautionary statements: P280f-P309-P310

Chemistry & industry

Applications

Uses1-(4-Methoxyphenyl)thiourea is a useful reagent in the one-pot multicomponent synthesis of thioureas derivatives with antibacterial properties.