1-methyl-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-(thiophen-3-ylmethyl)urea

• ChemBase编号: 470461
• 分子式: C15H14N4OS2
• 平均质量: 330.42786
• 单一同位素质量: 330.06090309
• SMILES: s1c(NC(=O)N(Cc2cscc2)C)nnc1c1ccccc1
• Canonical SMILES: O=C(N(Cc1cscc1)C)Nc1nnc(s1)c1ccccc1
• InChI: InChI=1S/C15H14N4OS2/c1-19(9-11-7-8-21-10-11)15(20)16-14-18-17-13(22-14)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,16,18,20)
• InChIKey: PNQXTJYWDJWBHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.274608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.313737
• LogD (pH = 7.4): 3.3131938
• Log P: 3.3137443
• 摩尔折射率: 101.0156 cm^3
• 极化性: 33.65378 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.17
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4