1-(diphenylphosphoroso)-N-[4-(propan-2-yl)phenyl]methanethioamide

• ChemBase ID: 80800
• Molecular Formular: C22H22NOPS
• Molecular Mass: 379.454941
• Monoisotopic Mass: 379.11597196
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)NC(=S)P(=O)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C22H22NOPS/c1-17(2)18-13-15-19(16-14-18)23-22(26)25(24,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17H,1-2H3,(H,23,26)
• InChIKey: ZQAGQWGGSMCEMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylphosphoroso)-N-[4-(propan-2-yl)phenyl]methanethioamide
• IUPAC Traditional name: 1-(diphenylphosphoroso)-N-(4-isopropylphenyl)methanethioamide
• Synonyms: N-(4-isopropylphenyl)oxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00118026
• PubChem SID: 162067920
• PubChem CID: 2776610

CALCULATED PROPERTIES

• Acid pKa: 5.4167285
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.5547156
• LogD (pH = 7.4): 5.4195647
• Log P: 6.8869
• Molar Refractivity: 115.2709 cm^3
• Polarizability: 44.864918 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false