N'-cyano-N-[(2,6-dichloropyridin-4-yl)methyl](methylsulfanyl)methanimidamide

• ChemBase编号: 84491
• 分子式: C9H8Cl2N4S
• 平均质量: 275.15762
• 单一同位素质量: 273.98467264
• SMILES: N(=C(\NCc1cc(nc(c1)Cl)Cl)/SC)/C#N
• Canonical SMILES: CS/C(=N\C#N)/NCc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C9H8Cl2N4S/c1-16-9(14-5-12)13-4-6-2-7(10)15-8(11)3-6/h2-3H,4H2,1H3,(H,13,14)
• InChIKey: QEQDAMALHKKMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyano-N-[(2,6-dichloropyridin-4-yl)methyl](methylsulfanyl)methanimidamide
• IUPAC传统名: N'-cyano-N-[(2,6-dichloropyridin-4-yl)methyl]methylsulfanylmethanimidamide
• 别名: 2,6-dichloro-4-({[(cyanoimino)(methylthio)methyl]amino}methyl)pyridine

登记号

• MDL号: MFCD00103161
• PubChem SID: 162071607
• PubChem CID: 2782136

理论计算性质

• Acid pKa: 18.773233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.050298
• LogD (pH = 7.4): 3.0505042
• Log P: 3.0505068
• 摩尔折射率: 69.3825 cm^3
• 极化性: 25.549677 Å^3
• 极化表面积: 61.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true