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

• ChemBase ID: 80811
• Molecular Formular: C20H18NO2PS
• Molecular Mass: 367.401181
• Monoisotopic Mass: 367.07958645
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)NC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H18NO2PS/c1-23-17-10-8-9-16(15-17)21-20(25)24(22,18-11-4-2-5-12-18)19-13-6-3-7-14-19/h2-15H,1H3,(H,21,25)
• InChIKey: NEQYPONWGFSIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00118111
• PubChem SID: 162067931
• PubChem CID: 2776623

CALCULATED PROPERTIES

• Acid pKa: 5.328849
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.06044
• LogD (pH = 7.4): 3.9489923
• Log P: 5.4402
• Molar Refractivity: 107.5433 cm^3
• Polarizability: 41.894314 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false