5,6-diethyl-3-oxo-2,3-dihydropyridazine-4-carbothioamide

• ChemBase ID: 238258
• Molecular Formular: C9H13N3OS
• Molecular Mass: 211.28402
• Monoisotopic Mass: 211.07793305
• SMILES: c1(c(c(n[nH]c1=O)CC)CC)C(=S)N
• Canonical SMILES: CCc1c(CC)n[nH]c(=O)c1C(=S)N
• InChI: InChI=1S/C9H13N3OS/c1-3-5-6(4-2)11-12-9(13)7(5)8(10)14/h3-4H2,1-2H3,(H2,10,14)(H,12,13)
• InChIKey: XGUZZAWFNLPRDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diethyl-3-oxo-2,3-dihydropyridazine-4-carbothioamide
• IUPAC Traditional name: 5,6-diethyl-3-oxo-2H-pyridazine-4-carbothioamide
• Synonyms: 5,6-diethyl-3-oxo-2,3-dihydropyridazine-4-carbothioamide

Database IDs

• MDL Number: MFCD22375362
• PubChem SID: 164294168
• PubChem CID: 71756130

CALCULATED PROPERTIES

• Acid pKa: 10.196606
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.913923
• LogD (pH = 7.4): 0.9135976
• Log P: 0.91392744
• Molar Refractivity: 59.9098 cm^3
• Polarizability: 22.8458 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.118

Product Information

• Purity: 95%