N-[2-(4-chlorophenyl)ethyl]-1-(diphenylphosphoroso)methanethioamide

• ChemBase ID: 83268
• Molecular Formular: C21H19ClNOPS
• Molecular Mass: 399.873421
• Monoisotopic Mass: 399.06134954
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)NCCc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CCNC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H19ClNOPS/c22-18-13-11-17(12-14-18)15-16-23-21(26)25(24,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14H,15-16H2,(H,23,26)
• InChIKey: GDHKGUXVCVEURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)ethyl]-1-(diphenylphosphoroso)methanethioamide
• IUPAC Traditional name: N-[2-(4-chlorophenyl)ethyl]-1-(diphenylphosphoroso)methanethioamide
• Synonyms: N-(4-chlorophenethyl)(oxo)diphenylphosphoranecarbothioamide

Database IDs

• MDL Number: MFCD01312865
• PubChem SID: 162070387
• PubChem CID: 2779970

CALCULATED PROPERTIES

• Acid pKa: 10.757266
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.080884
• LogD (pH = 7.4): 6.080709
• Log P: 6.0809
• Molar Refractivity: 113.6941 cm^3
• Polarizability: 44.915104 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false