1-(diphenylphosphoroso)-N-(propan-2-yl)methanethioamide

• ChemBase ID: 80917
• Molecular Formular: C16H18NOPS
• Molecular Mass: 303.358981
• Monoisotopic Mass: 303.08467183
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)NC(C)C
• Canonical SMILES: CC(NC(=S)P(=O)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C16H18NOPS/c1-13(2)17-16(20)19(18,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,1-2H3,(H,17,20)
• InChIKey: MMNBISTVKMTTQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylphosphoroso)-N-(propan-2-yl)methanethioamide
• IUPAC Traditional name: 1-(diphenylphosphoroso)-N-isopropylmethanethioamide
• Synonyms: N-isopropyloxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00119038
• PubChem SID: 162068036
• PubChem CID: 2776746

CALCULATED PROPERTIES

• Acid pKa: 10.674313
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.290181
• LogD (pH = 7.4): 4.2899694
• Log P: 4.2902
• Molar Refractivity: 88.6891 cm^3
• Polarizability: 35.317703 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true