1-(2-chlorophenyl)-3-phenylthiourea

• ChemBase ID: 52077
• Molecular Formular: C13H11ClN2S
• Molecular Mass: 262.75784
• Monoisotopic Mass: 262.03314704
• SMILES: N(C(=S)Nc1ccccc1)c1c(cccc1)Cl
• Canonical SMILES: S=C(Nc1ccccc1Cl)Nc1ccccc1
• InChI: InChI=1S/C13H11ClN2S/c14-11-8-4-5-9-12(11)16-13(17)15-10-6-2-1-3-7-10/h1-9H,(H2,15,16,17)
• InChIKey: GJXBIVMCTDXUKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-3-phenylthiourea
• IUPAC Traditional name: 1-(2-chlorophenyl)-3-phenylthiourea
• Synonyms: 1-(2-Chlorophenyl)-3-phenyl-2-thiourea

Database IDs

• CAS Number: 1932-36-1
• MDL Number: MFCD00022109
• PubChem SID: 162056840
• PubChem CID: 698358

CALCULATED PROPERTIES

• Acid pKa: 7.9595203
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 4.6111383
• LogD (pH = 7.4): 4.5075197
• Log P: 4.6125693
• Molar Refractivity: 78.8485 cm^3
• Polarizability: 29.350733 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false