N-(2,6-diethylphenyl)-4-methylpiperazine-1-carbothioamide

• ChemBase编号: 268733
• 分子式: C16H25N3S
• 平均质量: 291.4548
• 单一同位素质量: 291.17691882
• SMILES: C(=S)(Nc1c(cccc1CC)CC)N1CCN(CC1)C
• Canonical SMILES: CCc1cccc(c1NC(=S)N1CCN(CC1)C)CC
• InChI: InChI=1S/C16H25N3S/c1-4-13-7-6-8-14(5-2)15(13)17-16(20)19-11-9-18(3)10-12-19/h6-8H,4-5,9-12H2,1-3H3,(H,17,20)
• InChIKey: NSSJBDBHWHRTIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-diethylphenyl)-4-methylpiperazine-1-carbothioamide
• IUPAC传统名: N-(2,6-diethylphenyl)-4-methylpiperazine-1-carbothioamide
• 别名: N-(2,6-diethylphenyl)-4-methylpiperazine-1-carbothioamide

登记号

• MDL号: MFCD13677265
• PubChem SID: 164324643
• PubChem CID: 43384654

理论计算性质

• LogD (pH = 5.5): 2.4385145
• LogD (pH = 7.4): 3.8181949
• Log P: 3.977732
• 摩尔折射率: 92.7165 cm^3
• 极化性: 35.135315 Å^3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.318621
• 质子受体: 1
• 质子供体: 1

分子性质

理化性质

• 疏水性(logP): 4.103

产品相关信息

• 纯度: 95%