N-(4-bromo-2,6-difluorophenyl)-1-(diphenylphosphoroso)methanethioamide

• ChemBase ID: 95968
• Molecular Formular: C19H13BrF2NOPS
• Molecular Mass: 452.2521874
• Monoisotopic Mass: 450.96069011
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1c(cc(cc1F)Br)F
• Canonical SMILES: Brc1cc(F)c(c(c1)F)NC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H13BrF2NOPS/c20-13-11-16(21)18(17(22)12-13)23-19(26)25(24,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12H,(H,23,26)
• InChIKey: RJLMFQJLUYQGEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2,6-difluorophenyl)-1-(diphenylphosphoroso)methanethioamide
• IUPAC Traditional name: N-(4-bromo-2,6-difluorophenyl)-1-(diphenylphosphoroso)methanethioamide
• Synonyms: N-(4-bromo-2,6-difluorophenyl)oxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00239016
• PubChem SID: 162082617
• PubChem CID: 2780731

CALCULATED PROPERTIES

• Acid pKa: 5.0285835
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.195791
• LogD (pH = 7.4): 5.213743
• Log P: 6.7637
• Molar Refractivity: 109.1357 cm^3
• Polarizability: 41.44872 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false