CAS 6590-91-6 N-(2,6-Dichlorophenyl)thiourea (HCID 722776)

Substructure search Find similar structures

Basic information

CAS: 6590-91-6
Standard SMILES: NC(=S)Nc1c(Cl)cccc1Cl
InChIKey: KUQHRGMPBWZVQR-UHFFFAOYSA-N
Molecular formula: C7H6Cl2N2S
Average molar mass: 221.11 g/mol
Monoisotopic mass: 219.96287455

Names & identifiers

Preferred name: N-(2,6-Dichlorophenyl)thiourea
IUPAC: (2,6-dichlorophenyl)thiourea
English name: 2,6-Dichlorophenylthiourea
Molecular formula: C7H6Cl2N2S
Molecular weight: 221.11

Names & synonyms

N-(2,6-dichlorophenyl)thioureaRefChem:824133642-326-16590-91-62,6-DICHLOROPHENYLTHIOUREA1-(2,6-Dichlorophenyl)thiourea(2,6-dichlorophenyl)thioureaThiourea, (2,6-dichlorophenyl)-1-(2,6-Dichlorophenyl)-2-thioureaMFCD00041156Clonidine Impurity 12amino[(2,6-dichlorophenyl)amino]methane-1-thione

Show more names

Thiourea, N-(2,6-dichlorophenyl)-1-(2,6-Dichlorophenyl)thiourea - [D92593]1,3-Dichloro-2-thioureidobenzene, 5-(Carbamothioylamino)-1,3-dichlorobenzene

AI3-631402,6-dichlorophenyl thioureaDGE356BNN6MLS000835022CHEMBL29234(2,6-dichlorophenyl)-thioureaSCHEMBL3264509SCHEMBL8420587

Database identifiers

CAS: 6590-91-6
PubChem CID: 722776
DTXSID: DTXSID90216113
ChEMBL: CHEMBL29234
UNII: DGE356BNN6
EC Number: 642-326-1
Nikkaji: J308.078A

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 70.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 167

Experimental & physicochemical properties

Solubility>33.2 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 157 · 157-159°C
Boiling point: 316.4 · 316.4±52.0 °C(Predicted)
Density: 1.563 · 1.563±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
solubility: DMSO (Sparingly), Methanol (Slightly)
form: powder
pka: 11.57 · 11.57±0.70(Predicted)
color: Off-white
BRN: 2212144 · 2212144
CAS DataBase Reference: 6590 · 6590-91-6(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (66.7%): 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.