1-(2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}ethyl)-3-(trichloroethenyl)urea

• ChemBase ID: 95625
• Molecular Formular: C12H11Cl4FN2OS
• Molecular Mass: 392.1039432
• Monoisotopic Mass: 389.93302292
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)NCCSCc1c(cccc1Cl)F
• Canonical SMILES: O=C(NC(=C(Cl)Cl)Cl)NCCSCc1c(F)cccc1Cl
• InChI: InChI=1S/C12H11Cl4FN2OS/c13-8-2-1-3-9(17)7(8)6-21-5-4-18-12(20)19-11(16)10(14)15/h1-3H,4-6H2,(H2,18,19,20)
• InChIKey: XYJCJGXFVAXJIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}ethyl)-3-(trichloroethenyl)urea
• IUPAC Traditional name: 1-(2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}ethyl)-3-(trichloroethenyl)urea
• Synonyms: N-{2-[(2-chloro-6-fluorobenzyl)thio]ethyl}-N'-(1,2,2-trichlorovinyl)urea

Database IDs

• MDL Number: MFCD00178011
• PubChem SID: 162082274
• PubChem CID: 2780122

CALCULATED PROPERTIES

• Acid pKa: 10.347295
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.313738
• LogD (pH = 7.4): 4.313309
• Log P: 4.313743
• Molar Refractivity: 108.6869 cm^3
• Polarizability: 33.902416 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true