N,N-dimethyl-4-(piperazine-1-carbothioyl)aniline

• ChemBase编号: 311718
• 分子式: C13H19N3S
• 平均质量: 249.37506
• 单一同位素质量: 249.12996862
• SMILES: C(=S)(N1CCNCC1)c1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)C(=S)N1CCNCC1)C
• InChI: InChI=1S/C13H19N3S/c1-15(2)12-5-3-11(4-6-12)13(17)16-9-7-14-8-10-16/h3-6,14H,7-10H2,1-2H3
• InChIKey: MICJKRACZAEWCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(piperazine-1-carbothioyl)aniline
• IUPAC传统名: N,N-dimethyl-4-(piperazine-1-carbothioyl)aniline
• 别名: N,N-dimethyl-4-(piperazin-1-ylcarbonothioyl)aniline

登记号

• CAS号: 431884-69-4
• MDL号: MFCD03140172

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.56680185
• LogD (pH = 7.4): 1.1678482
• Log P: 1.7332233
• 摩尔折射率: 78.1047 cm^3
• 极化性: 29.546473 Å^3
• 极化表面积: 18.51 Å^2