1-(4-chlorophenyl)-3-phenylthiourea

• ChemBase ID: 52078
• Molecular Formular: C13H11ClN2S
• Molecular Mass: 262.75784
• Monoisotopic Mass: 262.03314704
• SMILES: N(C(=S)Nc1ccccc1)c1ccc(cc1)Cl
• Canonical SMILES: S=C(Nc1ccccc1)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C13H11ClN2S/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h1-9H,(H2,15,16,17)
• InChIKey: XYAKDKSYCSTBMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-phenylthiourea
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-phenylthiourea
• Synonyms: 1-(4-Chlorophenyl)-3-phenyl-2-thiourea

Database IDs

• CAS Number: 7392-67-8
• MDL Number: MFCD00022116
• PubChem SID: 162056841
• PubChem CID: 853759

CALCULATED PROPERTIES

• Acid pKa: 8.051637
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 4.6114116
• LogD (pH = 7.4): 4.5261993
• Log P: 4.6125693
• Molar Refractivity: 78.8485 cm^3
• Polarizability: 29.333933 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false