2-[4-(1-carbamothioyl-1-methylethyl)piperazin-1-yl]-2-methylpropanethioamide

• ChemBase编号: 281499
• 分子式: C12H24N4S2
• 平均质量: 288.47576
• 单一同位素质量: 288.14423879
• SMILES: N1(C(C(=S)N)(C)C)CCN(C(C(=S)N)(C)C)CC1
• Canonical SMILES: NC(=S)C(N1CCN(CC1)C(C(=S)N)(C)C)(C)C
• InChI: InChI=1S/C12H24N4S2/c1-11(2,9(13)17)15-5-7-16(8-6-15)12(3,4)10(14)18/h5-8H2,1-4H3,(H2,13,17)(H2,14,18)
• InChIKey: BUIYCFDLNJAYDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-carbamothioyl-1-methylethyl)piperazin-1-yl]-2-methylpropanethioamide
• IUPAC传统名: 2-[4-(1-carbamothioyl-1-methylethyl)piperazin-1-yl]-2-methylpropanethioamide
• 别名: 2-[4-(2-amino-1,1-dimethyl-2-thioxoethyl)piperazin-1-yl]-2-methylpropanethioamide

登记号

• MDL号: MFCD12913279
• PubChem SID: 180667030
• PubChem CID: 45792631

理论计算性质

• Acid pKa: 11.1613865
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.7234032
• LogD (pH = 7.4): 0.0011019247
• Log P: 1.1621698
• 摩尔折射率: 86.248 cm^3
• 极化性: 34.329784 Å^3
• 极化表面积: 58.52 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): -0.294

产品相关信息

• 纯度: 95%