3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[3-(trifluoromethoxy)phenyl]urea

• ChemBase ID: 855981
• Molecular Formular: C13H13F3N4O2S
• Molecular Mass: 346.3281296
• Monoisotopic Mass: 346.07113134
• SMILES: n1nc(sc1CCNC(=O)Nc1cc(OC(F)(F)F)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)OC(F)(F)F)NCCc1nnc(s1)C
• InChI: InChI=1S/C13H13F3N4O2S/c1-8-19-20-11(23-8)5-6-17-12(21)18-9-3-2-4-10(7-9)22-13(14,15)16/h2-4,7H,5-6H2,1H3,(H2,17,18,21)
• InChIKey: ABSIYPOFAIBEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[3-(trifluoromethoxy)phenyl]urea
• IUPAC Traditional name: 3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[3-(trifluoromethoxy)phenyl]urea
• Synonyms: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-N'-[3-(trifluoromethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.110439
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4649584
• LogD (pH = 7.4): 2.4649606
• Log P: 2.4649615
• Molar Refractivity: 75.9756 cm^3
• Polarizability: 28.547646 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.48
• LOG S: -3.84
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6