2,6-dichloro-4-(N-methylsulfanyl-N-piperidine-1-carbothioyl)pyridine

• ChemBase ID: 84378
• Molecular Formular: C12H14Cl2N2S2
• Molecular Mass: 321.28896
• Monoisotopic Mass: 319.99754582
• SMILES: n1c(cc(cc1Cl)CSC(=S)N1CCCCC1)Cl
• Canonical SMILES: S=C(N1CCCCC1)SCc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C12H14Cl2N2S2/c13-10-6-9(7-11(14)15-10)8-18-12(17)16-4-2-1-3-5-16/h6-7H,1-5,8H2
• InChIKey: OOLMOMAMQDGFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-(N-methylsulfanyl-N-piperidine-1-carbothioyl)pyridine
• IUPAC Traditional name: 2,6-dichloro-4-(N-methylsulfanyl-N-piperidine-1-carbothioyl)pyridine
• Synonyms: (2,6-dichloro-4-pyridyl)methyl piperidine-1-carbodithioate

Database IDs

• MDL Number: MFCD00125133
• PubChem SID: 162071494
• PubChem CID: 2781992

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5826864
• LogD (pH = 7.4): 4.5826864
• Log P: 4.5826864
• Molar Refractivity: 86.5486 cm^3
• Polarizability: 33.122093 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true