1H-indazole-4-carbothioamide

• ChemBase ID: 281691
• Molecular Formular: C8H7N3S
• Molecular Mass: 177.22628
• Monoisotopic Mass: 177.03606824
• SMILES: c12c(C(=S)N)cccc1[nH]nc2
• Canonical SMILES: NC(=S)c1cccc2c1cn[nH]2
• InChI: InChI=1S/C8H7N3S/c9-8(12)5-2-1-3-7-6(5)4-10-11-7/h1-4H,(H2,9,12)(H,10,11)
• InChIKey: NMEAWWAXCUFCAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazole-4-carbothioamide
• IUPAC Traditional name: 1H-indazole-4-carbothioamide
• Synonyms: 1H-indazole-4-carbothioamide

Database IDs

• MDL Number: MFCD11226635
• PubChem SID: 180667222
• PubChem CID: 45790575

CALCULATED PROPERTIES

• Acid pKa: 12.408267
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.0368053
• LogD (pH = 7.4): 1.0368199
• Log P: 1.0368176
• Molar Refractivity: 53.1424 cm^3
• Polarizability: 20.886328 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.537

Product Information

• Purity: 95%