1-(diphenylphosphoroso)-N-(3-methylphenyl)methanethioamide

• ChemBase ID: 83024
• Molecular Formular: C20H18NOPS
• Molecular Mass: 351.401781
• Monoisotopic Mass: 351.08467183
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1cccc(c1)C
• Canonical SMILES: Cc1cccc(c1)NC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H18NOPS/c1-16-9-8-10-17(15-16)21-20(24)23(22,18-11-4-2-5-12-18)19-13-6-3-7-14-19/h2-15H,1H3,(H,21,24)
• InChIKey: BSZTZIRPTASWLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylphosphoroso)-N-(3-methylphenyl)methanethioamide
• IUPAC Traditional name: 1-(diphenylphosphoroso)-N-(3-methylphenyl)methanethioamide
• Synonyms: N-(3-methylphenyl)oxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00123312
• PubChem SID: 162070143
• PubChem CID: 2779459

CALCULATED PROPERTIES

• Acid pKa: 5.39293
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.8154097
• LogD (pH = 7.4): 4.6859593
• Log P: 6.1601
• Molar Refractivity: 106.1213 cm^3
• Polarizability: 41.17379 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false