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

• ChemBase ID: 80833
• Molecular Formular: C20H17ClNOPS
• Molecular Mass: 385.846841
• Monoisotopic Mass: 385.04569948
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1c(cccc1C)Cl
• Canonical SMILES: Cc1cccc(c1NC(=S)P(=O)(c1ccccc1)c1ccccc1)Cl
• InChI: InChI=1S/C20H17ClNOPS/c1-15-9-8-14-18(21)19(15)22-20(25)24(23,16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-14H,1H3,(H,22,25)
• InChIKey: YLUDPULAEFVKBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00118249
• PubChem SID: 162067952
• PubChem CID: 2776642

CALCULATED PROPERTIES

• Acid pKa: 5.2651296
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.2615275
• LogD (pH = 7.4): 5.1716504
• Log P: 6.6781
• Molar Refractivity: 110.9261 cm^3
• Polarizability: 43.00333 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false