N-(4-chlorophenyl)-6-methyl-1,2,3,4-tetrahydroquinoline-1-carbothioamide

• ChemBase编号: 90355
• 分子式: C17H17ClN2S
• 平均质量: 316.84828
• 单一同位素质量: 316.08009723
• SMILES: N1(CCCc2cc(ccc12)C)C(=S)Nc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)NC(=S)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C17H17ClN2S/c1-12-4-9-16-13(11-12)3-2-10-20(16)17(21)19-15-7-5-14(18)6-8-15/h4-9,11H,2-3,10H2,1H3,(H,19,21)
• InChIKey: IFDZUGMVQVBCHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chlorophenyl)-6-methyl-1,2,3,4-tetrahydroquinoline-1-carbothioamide
• IUPAC传统名: N-(4-chlorophenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
• 别名: N-(4-Chlorophenyl)-6-methyl-3,4-dihydroquinoline-1(2H)-carbothioamide; N-(4-Chlorophenyl)-6-methyl-3,4-dihydroquinoline-1(2H)-thiocarboxamide

登记号

• PubChem SID: 162104745
• PubChem CID: 4078753

理论计算性质

• Acid pKa: 8.266752
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 5.473809
• LogD (pH = 7.4): 5.4221015
• Log P: 5.474514
• 摩尔折射率: 94.9162 cm^3
• 极化性: 35.896355 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant