(2,3-dichlorophenyl)thiourea

• ChemBase ID: 52096
• Molecular Formular: C7H6Cl2N2S
• Molecular Mass: 221.10694
• Monoisotopic Mass: 219.96287456
• SMILES: N(C(=S)N)c1c(c(ccc1)Cl)Cl
• Canonical SMILES: NC(=S)Nc1cccc(c1Cl)Cl
• InChI: InChI=1S/C7H6Cl2N2S/c8-4-2-1-3-5(6(4)9)11-7(10)12/h1-3H,(H3,10,11,12)
• InChIKey: AHQMVDBEJWQFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dichlorophenyl)thiourea
• IUPAC Traditional name: 2,3-dichlorophenylthiourea
• Synonyms: 1-(2,3-Dichlorophenyl)-2-thiourea

Database IDs

• CAS Number: 41542-06-7
• MDL Number: MFCD00060428
• PubChem SID: 162056859
• PubChem CID: 2758213

CALCULATED PROPERTIES

• Acid pKa: 9.144946
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.9752758
• LogD (pH = 7.4): 2.9680147
• Log P: 2.9753697
• Molar Refractivity: 57.1982 cm^3
• Polarizability: 21.666143 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false