ethyl 2-(carbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase编号: 230604
• 分子式: C12H16N2O2S2
• 平均质量: 284.39764
• 单一同位素质量: 284.06531976
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)OCC)NC(=S)N
• Canonical SMILES: CCOC(=O)c1c(NC(=S)N)sc2c1CCCC2
• InChI: InChI=1S/C12H16N2O2S2/c1-2-16-11(15)9-7-5-3-4-6-8(7)18-10(9)14-12(13)17/h2-6H2,1H3,(H3,13,14,17)
• InChIKey: QIZMMLSECPIAHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(carbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(carbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• 别名: 2-Thioureido-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

登记号

• CAS号: 105544-62-5
• MDL号: MFCD02140142
• PubChem SID: 164286514
• PubChem CID: 748421

理论计算性质

• Acid pKa: 9.101809
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 4.3085933
• LogD (pH = 7.4): 4.300582
• Log P: 4.3086967
• 摩尔折射率: 78.0485 cm^3
• 极化性: 29.305391 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

• 疏水性(logP): 3.11

产品相关信息

• 纯度: 95%