ethyl 2-(carbamothioylamino)-4,5-dimethylthiophene-3-carboxylate

• ChemBase编号: 233404
• 分子式: C10H14N2O2S2
• 平均质量: 258.36036
• 单一同位素质量: 258.0496697
• SMILES: c1(c(c(c(s1)C)C)C(=O)OCC)NC(=S)N
• Canonical SMILES: CCOC(=O)c1c(NC(=S)N)sc(c1C)C
• InChI: InChI=1S/C10H14N2O2S2/c1-4-14-9(13)7-5(2)6(3)16-8(7)12-10(11)15/h4H2,1-3H3,(H3,11,12,15)
• InChIKey: JPMAPBMOMXAGRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(carbamothioylamino)-4,5-dimethylthiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(carbamothioylamino)-4,5-dimethylthiophene-3-carboxylate
• 别名: ethyl 2-[(aminocarbonothioyl)amino]-4,5-dimethylthiophene-3-carboxylate

登记号

• MDL号: MFCD02103073
• PubChem SID: 164289314
• PubChem CID: 777992

理论计算性质

• Acid pKa: 9.110401
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.883184
• LogD (pH = 7.4): 3.875328
• Log P: 3.8832853
• 摩尔折射率: 70.7257 cm^3
• 极化性: 26.355278 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 207 - 209°C
• 疏水性(logP): 2.486

产品相关信息

• 纯度: 95%