1-(diphenylphosphoroso)-N-(2-ethyl-6-methylphenyl)methanethioamide

• ChemBase ID: 83264
• Molecular Formular: C22H22NOPS
• Molecular Mass: 379.454941
• Monoisotopic Mass: 379.11597196
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1c(cccc1CC)C
• Canonical SMILES: CCc1cccc(c1NC(=S)P(=O)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C22H22NOPS/c1-3-18-12-10-11-17(2)21(18)23-22(26)25(24,19-13-6-4-7-14-19)20-15-8-5-9-16-20/h4-16H,3H2,1-2H3,(H,23,26)
• InChIKey: BJUUFXWLHFUUDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00239072
• PubChem SID: 162070383
• PubChem CID: 2779963

CALCULATED PROPERTIES

• Acid pKa: 5.383288
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.673762
• LogD (pH = 7.4): 5.5467753
• Log P: 7.0236
• Molar Refractivity: 115.7635 cm^3
• Polarizability: 44.786846 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false