1-(diphenylphosphoroso)-N-[2-(methylsulfanyl)phenyl]methanethioamide

• ChemBase ID: 83267
• Molecular Formular: C20H18NOPS2
• Molecular Mass: 383.466781
• Monoisotopic Mass: 383.05674283
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1c(cccc1)SC
• Canonical SMILES: CSc1ccccc1NC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H18NOPS2/c1-25-19-15-9-8-14-18(19)21-20(24)23(22,16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15H,1H3,(H,21,24)
• InChIKey: FNAVGALZCUZUDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylphosphoroso)-N-[2-(methylsulfanyl)phenyl]methanethioamide
• IUPAC Traditional name: 1-(diphenylphosphoroso)-N-[2-(methylsulfanyl)phenyl]methanethioamide
• Synonyms: N-[2-(methylthio)phenyl]oxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00239138
• PubChem SID: 162070386
• PubChem CID: 2779969

CALCULATED PROPERTIES

• Acid pKa: 2.4688826
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.745483
• LogD (pH = 7.4): 4.7296042
• Log P: 6.3482
• Molar Refractivity: 113.839 cm^3
• Polarizability: 44.285255 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false