N-(2,6-dimethylphenyl)-1-(diphenylphosphoroso)methanethioamide

• ChemBase ID: 80812
• Molecular Formular: C21H20NOPS
• Molecular Mass: 365.428361
• Monoisotopic Mass: 365.1003219
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1NC(=S)P(=O)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C21H20NOPS/c1-16-10-9-11-17(2)20(16)22-21(25)24(23,18-12-5-3-6-13-18)19-14-7-4-8-15-19/h3-15H,1-2H3,(H,22,25)
• InChIKey: UNRLYWUPFQMAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylphenyl)-1-(diphenylphosphoroso)methanethioamide
• IUPAC Traditional name: N-(2,6-dimethylphenyl)-1-(diphenylphosphoroso)methanethioamide
• Synonyms: N-(2,6-dimethylphenyl)oxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00118118
• PubChem SID: 162067932
• PubChem CID: 2776624

CALCULATED PROPERTIES

• Acid pKa: 5.4145865
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.2940016
• LogD (pH = 7.4): 5.159342
• Log P: 6.6273
• Molar Refractivity: 111.1625 cm^3
• Polarizability: 42.94108 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false