1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carbothioamide

• ChemBase ID: 281484
• Molecular Formular: C9H10N4S
• Molecular Mass: 206.2675
• Monoisotopic Mass: 206.06261734
• SMILES: c12c(n(nc1C)C)ncc(c2)C(=S)N
• Canonical SMILES: NC(=S)c1cnc2c(c1)c(C)nn2C
• InChI: InChI=1S/C9H10N4S/c1-5-7-3-6(8(10)14)4-11-9(7)13(2)12-5/h3-4H,1-2H3,(H2,10,14)
• InChIKey: IMLCQCKFQLEOIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carbothioamide
• IUPAC Traditional name: 1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbothioamide
• Synonyms: 1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carbothioamide

Database IDs

• MDL Number: MFCD12913270
• PubChem SID: 180667015
• PubChem CID: 45792622

CALCULATED PROPERTIES

• Acid pKa: 12.0979395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44149
• LogD (pH = 7.4): 0.44165915
• Log P: 0.44165343
• Molar Refractivity: 70.7456 cm^3
• Polarizability: 22.811832 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.797

Product Information

• Purity: 95%