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

• ChemBase编号: 355488
• 分子式: C9H10N4OS2
• 平均质量: 254.3319
• 单一同位素质量: 254.02960296
• SMILES: C(=O)(Nc1scnn1)N(Cc1cscc1)C
• Canonical SMILES: O=C(N(Cc1cscc1)C)Nc1nncs1
• InChI: InChI=1S/C9H10N4OS2/c1-13(4-7-2-3-15-5-7)9(14)11-8-12-10-6-16-8/h2-3,5-6H,4H2,1H3,(H,11,12,14)
• InChIKey: AQURFVBAWBLAEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.205128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2889656
• LogD (pH = 7.4): 1.2883282
• Log P: 1.2889739
• 摩尔折射率: 65.914 cm^3
• 极化性: 23.489767 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 0.9
• LOG S: -1.82
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3