N-(4-chlorophenyl)-1-(dichloro-1,3,5-triazin-2-yl)-4-methylidene-3-thia-1-azaspiro[4.5]decan-2-imine

• ChemBase编号: 78708
• 分子式: C18H16Cl3N5S
• 平均质量: 440.77714
• 单一同位素质量: 439.01919958
• SMILES: N1(c2nc(nc(n2)Cl)Cl)/C(=N/c2ccc(cc2)Cl)/SC(=C)C21CCCCC2
• Canonical SMILES: Clc1ccc(cc1)/N=C/1\SC(=C)C2(N1c1nc(Cl)nc(n1)Cl)CCCCC2
• InChI: InChI=1S/C18H16Cl3N5S/c1-11-18(9-3-2-4-10-18)26(16-24-14(20)23-15(21)25-16)17(27-11)22-13-7-5-12(19)6-8-13/h5-8H,1-4,9-10H2
• InChIKey: FGISEVKWJRNNCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chlorophenyl)-1-(dichloro-1,3,5-triazin-2-yl)-4-methylidene-3-thia-1-azaspiro[4.5]decan-2-imine
• IUPAC传统名: N-(4-chlorophenyl)-1-(dichloro-1,3,5-triazin-2-yl)-4-methylidene-3-thia-1-azaspiro[4.5]decan-2-imine
• 别名: N1-[1-(4,6-dichloro-1,3,5-triazin-2-yl)-4-methylidene-3-thia-1-azaspiro[4.5]dec-2-yliden]-4-chloroaniline

登记号

• MDL号: MFCD00115432
• PubChem SID: 162043471
• PubChem CID: 329171

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 7.2596946
• LogD (pH = 7.4): 7.2603636
• Log P: 7.260372
• 摩尔折射率: 117.8774 cm^3
• 极化性: 42.996685 Å^3
• 极化表面积: 54.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false