1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-3-[2-(methylsulfanyl)ethyl]urea

• ChemBase ID: 558773
• Molecular Formular: C12H14F4N2OS
• Molecular Mass: 310.3109728
• Monoisotopic Mass: 310.07629696
• SMILES: C(=O)(Nc1cc(C(F)(F)F)cc(c1)F)N(CCSC)C
• Canonical SMILES: CSCCN(C(=O)Nc1cc(F)cc(c1)C(F)(F)F)C
• InChI: InChI=1S/C12H14F4N2OS/c1-18(3-4-20-2)11(19)17-10-6-8(12(14,15)16)5-9(13)7-10/h5-7H,3-4H2,1-2H3,(H,17,19)
• InChIKey: XUPKZLMBUMFUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-3-[2-(methylsulfanyl)ethyl]urea
• IUPAC Traditional name: 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-3-[2-(methylsulfanyl)ethyl]urea
• Synonyms: N'-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-[2-(methylthio)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.692806
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1376822
• LogD (pH = 7.4): 3.1376803
• Log P: 3.1376824
• Molar Refractivity: 72.7071 cm^3
• Polarizability: 25.89487 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.46
• LOG S: -4.42
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5