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

• ChemBase ID: 84491
• Molecular Formular: C9H8Cl2N4S
• Molecular Mass: 275.15762
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cyano-N-[(2,6-dichloropyridin-4-yl)methyl](methylsulfanyl)methanimidamide
• IUPAC Traditional name: N'-cyano-N-[(2,6-dichloropyridin-4-yl)methyl]methylsulfanylmethanimidamide
• Synonyms: 2,6-dichloro-4-({[(cyanoimino)(methylthio)methyl]amino}methyl)pyridine

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 18.773233
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.050298
• LogD (pH = 7.4): 3.0505042
• Log P: 3.0505068
• Molar Refractivity: 69.3825 cm^3
• Polarizability: 25.549677 Å^3
• Polar Surface Area: 61.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true