1-[(2,4-difluorophenyl)methyl]-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 407918
• Molecular Formular: C15H18F2N4OS
• Molecular Mass: 340.3914264
• Monoisotopic Mass: 340.11693866
• SMILES: s1c(nnc1C(CC)(C)C)NC(=O)NCc1c(cc(cc1)F)F
• Canonical SMILES: CCC(c1nnc(s1)NC(=O)NCc1ccc(cc1F)F)(C)C
• InChI: InChI=1S/C15H18F2N4OS/c1-4-15(2,3)12-20-21-14(23-12)19-13(22)18-8-9-5-6-10(16)7-11(9)17/h5-7H,4,8H2,1-3H3,(H2,18,19,21,22)
• InChIKey: WXVLIBVPKQLCGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-difluorophenyl)methyl]-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 1-[(2,4-difluorophenyl)methyl]-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-(2,4-difluorobenzyl)-N'-[5-(1,1-dimethylpropyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.326826
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9374228
• LogD (pH = 7.4): 3.9369416
• Log P: 3.9374297
• Molar Refractivity: 87.0884 cm^3
• Polarizability: 31.488123 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.1
• LOG S: -5.18
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5