N-(2,6-dibromo-4-methylphenyl)-1-(diphenylphosphoroso)methanethioamide

• ChemBase ID: 83253
• Molecular Formular: C20H16Br2NOPS
• Molecular Mass: 509.193901
• Monoisotopic Mass: 506.90569577
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1c(cc(cc1Br)C)Br
• Canonical SMILES: Cc1cc(Br)c(c(c1)Br)NC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H16Br2NOPS/c1-14-12-17(21)19(18(22)13-14)23-20(26)25(24,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13H,1H3,(H,23,26)
• InChIKey: FIBLKDTZBFMKNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00238934
• PubChem SID: 162070372
• PubChem CID: 2779940

CALCULATED PROPERTIES

• Acid pKa: 5.1564617
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.2602344
• LogD (pH = 7.4): 6.214895
• Log P: 7.7437
• Molar Refractivity: 121.3669 cm^3
• Polarizability: 46.5658 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false