5,6-dimethyl-3-(pyrrolidin-1-yl)pyridazine-4-carbothioamide

• ChemBase ID: 274305
• Molecular Formular: C11H16N4S
• Molecular Mass: 236.33654
• Monoisotopic Mass: 236.10956753
• SMILES: c1(c(nnc(c1C)C)N1CCCC1)C(=S)N
• Canonical SMILES: NC(=S)c1c(nnc(c1C)C)N1CCCC1
• InChI: InChI=1S/C11H16N4S/c1-7-8(2)13-14-11(9(7)10(12)16)15-5-3-4-6-15/h3-6H2,1-2H3,(H2,12,16)
• InChIKey: JWSINLDNCYKOGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-(pyrrolidin-1-yl)pyridazine-4-carbothioamide
• IUPAC Traditional name: 5,6-dimethyl-3-(pyrrolidin-1-yl)pyridazine-4-carbothioamide
• Synonyms: 5,6-dimethyl-3-(pyrrolidin-1-yl)pyridazine-4-carbothioamide

Database IDs

• MDL Number: MFCD12790599
• PubChem SID: 164330215
• PubChem CID: 54593116

CALCULATED PROPERTIES

• Acid pKa: 11.379336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2179416
• LogD (pH = 7.4): 1.2688476
• Log P: 1.2694037
• Molar Refractivity: 72.7495 cm^3
• Polarizability: 26.054539 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.499

Product Information

• Purity: 95%