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

• ChemBase编号: 407929
• 分子式: C10H12N4OS2
• 平均质量: 268.35848
• 单一同位素质量: 268.04525302
• SMILES: n1c(NC(=O)NC(c2sccc2)C)snc1C
• Canonical SMILES: O=C(NC(c1cccs1)C)Nc1snc(n1)C
• InChI: InChI=1S/C10H12N4OS2/c1-6(8-4-3-5-16-8)11-9(15)13-10-12-7(2)14-17-10/h3-6H,1-2H3,(H2,11,12,13,14,15)
• InChIKey: NPZUSJWXFHQUDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.263453
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7229524
• LogD (pH = 7.4): 2.7223918
• Log P: 2.7229655
• 摩尔折射率: 69.5351 cm^3
• 极化性: 25.239159 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -2.91
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3