N-(2-chlorophenyl)-1-(diphenylphosphoroso)methanethioamide

• ChemBase ID: 80813
• Molecular Formular: C19H15ClNOPS
• Molecular Mass: 371.820261
• Monoisotopic Mass: 371.03004942
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1c(cccc1)Cl
• Canonical SMILES: Clc1ccccc1NC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H15ClNOPS/c20-17-13-7-8-14-18(17)21-19(24)23(22,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H,(H,21,24)
• InChIKey: ZPHUBLFAASIMJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-1-(diphenylphosphoroso)methanethioamide
• IUPAC Traditional name: N-(2-chlorophenyl)-1-(diphenylphosphoroso)methanethioamide
• Synonyms: N-(2-chlorophenyl)oxo(diphenyl)phosphoranecarbothioamide

Database IDs

• PubChem SID: 162104458
• PubChem CID: 2776625

CALCULATED PROPERTIES

• Acid pKa: 5.2562194
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.789032
• LogD (pH = 7.4): 4.70245
• Log P: 6.2109
• Molar Refractivity: 105.8849 cm^3
• Polarizability: 41.23673 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false