N-[(diphenylphosphoroso)methanethioyl]benzamide

• ChemBase ID: 83028
• Molecular Formular: C20H16NO2PS
• Molecular Mass: 365.385301
• Monoisotopic Mass: 365.06393639
• SMILES: N(C(=S)P(=O)(c1ccccc1)c1ccccc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H16NO2PS/c22-19(16-10-4-1-5-11-16)21-20(25)24(23,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,(H,21,22,25)
• InChIKey: BKMAUHDTGFXIBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(diphenylphosphoroso)methanethioyl]benzamide
• IUPAC Traditional name: N-[(diphenylphosphoroso)methanethioyl]benzamide
• Synonyms: N1-[(diphenylphosphoryl)carbothioyl]benzamide

Database IDs

• MDL Number: MFCD00123325
• PubChem SID: 162070147
• PubChem CID: 2779465

CALCULATED PROPERTIES

• Acid pKa: 9.037717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.014799
• LogD (pH = 7.4): 5.005229
• Log P: 5.0166
• Molar Refractivity: 104.8614 cm^3
• Polarizability: 41.06899 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false