N-(3-tert-butylphenyl)-1-(diphenylphosphoroso)methanethioamide

• ChemBase ID: 83257
• Molecular Formular: C23H24NOPS
• Molecular Mass: 393.481521
• Monoisotopic Mass: 393.13162202
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1cc(ccc1)C(C)(C)C
• Canonical SMILES: S=C(P(=O)(c1ccccc1)c1ccccc1)Nc1cccc(c1)C(C)(C)C
• InChI: InChI=1S/C23H24NOPS/c1-23(2,3)18-11-10-12-19(17-18)24-22(27)26(25,20-13-6-4-7-14-20)21-15-8-5-9-16-21/h4-17H,1-3H3,(H,24,27)
• InChIKey: IORFSCBGLAPGHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-tert-butylphenyl)-1-(diphenylphosphoroso)methanethioamide
• IUPAC Traditional name: N-(3-tert-butylphenyl)-1-(diphenylphosphoroso)methanethioamide
• Synonyms: N-[3-(tert-butyl)phenyl]oxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00239017
• PubChem SID: 162070376
• PubChem CID: 2779949

CALCULATED PROPERTIES

• Acid pKa: 5.3837576
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.970514
• LogD (pH = 7.4): 5.8434052
• Log P: 7.3201
• Molar Refractivity: 119.746 cm^3
• Polarizability: 46.711143 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false