3-benzoyl-1-(4-cyanophenyl)thiourea

• ChemBase ID: 77588
• Molecular Formular: C15H11N3OS
• Molecular Mass: 281.33234
• Monoisotopic Mass: 281.06228299
• SMILES: N(C(=O)c1ccccc1)C(=S)Nc1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)NC(=S)NC(=O)c1ccccc1
• InChI: InChI=1S/C15H11N3OS/c16-10-11-6-8-13(9-7-11)17-15(20)18-14(19)12-4-2-1-3-5-12/h1-9H,(H2,17,18,19,20)
• InChIKey: FEECPKRZFPEEEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-1-(4-cyanophenyl)thiourea
• IUPAC Traditional name: 3-benzoyl-1-(4-cyanophenyl)thiourea
• Synonyms: 1-Benzoyl-3-(4-cyanophenyl)thiourea

Database IDs

• MDL Number: MFCD00587941
• PubChem SID: 162042460
• PubChem CID: 909203

CALCULATED PROPERTIES

• Acid pKa: 5.4759126
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1736019
• LogD (pH = 7.4): 2.251335
• Log P: 3.466159
• Molar Refractivity: 83.5466 cm^3
• Polarizability: 30.999094 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-172°C

Safety Information

• Storage Warning: Irritant