4,6-dimethyl-2-(pyrrolidin-1-yl)pyridine-3-carbothioamide

• ChemBase ID: 281477
• Molecular Formular: C12H17N3S
• Molecular Mass: 235.34848
• Monoisotopic Mass: 235.11431856
• SMILES: c1(c(c(cc(n1)C)C)C(=S)N)N1CCCC1
• Canonical SMILES: Cc1cc(C)c(c(n1)N1CCCC1)C(=S)N
• InChI: InChI=1S/C12H17N3S/c1-8-7-9(2)14-12(10(8)11(13)16)15-5-3-4-6-15/h7H,3-6H2,1-2H3,(H2,13,16)
• InChIKey: SKXNMPZGEUOKFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-(pyrrolidin-1-yl)pyridine-3-carbothioamide
• IUPAC Traditional name: 4,6-dimethyl-2-(pyrrolidin-1-yl)pyridine-3-carbothioamide
• Synonyms: 4,6-dimethyl-2-(pyrrolidin-1-yl)pyridine-3-carbothioamide

Database IDs

• MDL Number: MFCD12913263
• PubChem SID: 180667008
• PubChem CID: 45792615

CALCULATED PROPERTIES

• Acid pKa: 12.322393
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6293478
• LogD (pH = 7.4): 1.9636635
• Log P: 2.2491736
• Molar Refractivity: 72.8862 cm^3
• Polarizability: 26.94732 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.188

Product Information

• Purity: 95%