1-(diphenylphosphoroso)-N-phenylmethanethioamide

• ChemBase ID: 80826
• Molecular Formular: C19H16NOPS
• Molecular Mass: 337.375201
• Monoisotopic Mass: 337.06902177
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1ccccc1
• Canonical SMILES: S=C(P(=O)(c1ccccc1)c1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C19H16NOPS/c21-22(17-12-6-2-7-13-17,18-14-8-3-9-15-18)19(23)20-16-10-4-1-5-11-16/h1-15H,(H,20,23)
• InChIKey: PTBBDBGVLQMQBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylphosphoroso)-N-phenylmethanethioamide
• IUPAC Traditional name: 1-(diphenylphosphoroso)-N-phenylmethanethioamide
• Synonyms: N-triphenyloxophosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00118228
• PubChem SID: 162067945
• PubChem CID: 2776636

CALCULATED PROPERTIES

• Acid pKa: 5.40955
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.356973
• LogD (pH = 7.4): 4.223485
• Log P: 5.6929
• Molar Refractivity: 101.0801 cm^3
• Polarizability: 39.40762 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false