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

• ChemBase ID: 736172
• Molecular Formular: C14H20N4OS2
• Molecular Mass: 324.4648
• Monoisotopic Mass: 324.10785328
• SMILES: s1c(NC(=O)N(Cc2sccc2)C)nnc1C(CC)(C)C
• Canonical SMILES: CCC(c1nnc(s1)NC(=O)N(Cc1cccs1)C)(C)C
• InChI: InChI=1S/C14H20N4OS2/c1-5-14(2,3)11-16-17-12(21-11)15-13(19)18(4)9-10-7-6-8-20-10/h6-8H,5,9H2,1-4H3,(H,15,17,19)
• InChIKey: BGJJNOMOFQDGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.28715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7885756
• LogD (pH = 7.4): 3.7880485
• Log P: 3.7885833
• Molar Refractivity: 88.4422 cm^3
• Polarizability: 32.543728 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -4.35
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5