1-[4-(ethylsulfanyl)phenyl]-3-(2,2,2-trifluoroethyl)urea

• ChemBase ID: 833682
• Molecular Formular: C11H13F3N2OS
• Molecular Mass: 278.2939296
• Monoisotopic Mass: 278.07006871
• SMILES: C(CNC(=O)Nc1ccc(SCC)cc1)(F)(F)F
• Canonical SMILES: CCSc1ccc(cc1)NC(=O)NCC(F)(F)F
• InChI: InChI=1S/C11H13F3N2OS/c1-2-18-9-5-3-8(4-6-9)16-10(17)15-7-11(12,13)14/h3-6H,2,7H2,1H3,(H2,15,16,17)
• InChIKey: CNSWSBFKCVJADI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethylsulfanyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
• IUPAC Traditional name: 1-[4-(ethylsulfanyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
• Synonyms: N-[4-(ethylthio)phenyl]-N'-(2,2,2-trifluoroethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.564565
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.9374301
• LogD (pH = 7.4): 2.93743
• Log P: 2.9374301
• Molar Refractivity: 67.5012 cm^3
• Polarizability: 24.246548 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 3.33
• LOG S: -4.07
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5