1-(diphenylphosphoroso)-N-[3-(methylsulfanyl)phenyl]methanethioamide

• ChemBase ID: 80910
• Molecular Formular: C20H18NOPS2
• Molecular Mass: 383.466781
• Monoisotopic Mass: 383.05674283
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1cc(ccc1)SC
• Canonical SMILES: CSc1cccc(c1)NC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H18NOPS2/c1-25-19-14-8-9-16(15-19)21-20(24)23(22,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,1H3,(H,21,24)
• InChIKey: QHQFPBUUDJGNTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylphosphoroso)-N-[3-(methylsulfanyl)phenyl]methanethioamide
• IUPAC Traditional name: 1-(diphenylphosphoroso)-N-[3-(methylsulfanyl)phenyl]methanethioamide
• Synonyms: N-[3-(methylthio)phenyl]oxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00119010
• PubChem SID: 162068029
• PubChem CID: 2776737

CALCULATED PROPERTIES

• Acid pKa: 5.3294063
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.968754
• LogD (pH = 7.4): 4.857133
• Log P: 6.3482
• Molar Refractivity: 113.839 cm^3
• Polarizability: 44.281754 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false