N-[(4-cyanophenyl)methyl]-1-(diphenylphosphoroso)methanethioamide

• ChemBase ID: 80913
• Molecular Formular: C21H17N2OPS
• Molecular Mass: 376.411241
• Monoisotopic Mass: 376.0799208
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)NCc1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)CNC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H17N2OPS/c22-15-17-11-13-18(14-12-17)16-23-21(26)25(24,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14H,16H2,(H,23,26)
• InChIKey: SOMCWBGTZMCDMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyanophenyl)methyl]-1-(diphenylphosphoroso)methanethioamide
• IUPAC Traditional name: N-[(4-cyanophenyl)methyl]-1-(diphenylphosphoroso)methanethioamide
• Synonyms: N-(4-cyanobenzyl)oxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00119029
• PubChem SID: 162068032
• PubChem CID: 2776740

CALCULATED PROPERTIES

• Acid pKa: 10.652088
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1261806
• LogD (pH = 7.4): 5.125958
• Log P: 5.1262
• Molar Refractivity: 109.8559 cm^3
• Polarizability: 43.0583 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false