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

• ChemBase编号: 736172
• 分子式: C14H20N4OS2
• 平均质量: 324.4648
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-1-(thiophen-2-ylmethyl)urea
• IUPAC传统名: 1-methyl-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-1-(thiophen-2-ylmethyl)urea
• 别名: N'-[5-(1,1-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-N-methyl-N-(2-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.28715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7885756
• LogD (pH = 7.4): 3.7880485
• Log P: 3.7885833
• 摩尔折射率: 88.4422 cm^3
• 极化性: 32.543728 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.35
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5