pyridazine-3-carbothioamide

• ChemBase ID: 87299
• Molecular Formular: C5H5N3S
• Molecular Mass: 139.1783
• Monoisotopic Mass: 139.02041818
• SMILES: n1nc(ccc1)C(=S)N
• Canonical SMILES: NC(=S)c1cccnn1
• InChI: InChI=1S/C5H5N3S/c6-5(9)4-2-1-3-7-8-4/h1-3H,(H2,6,9)
• InChIKey: UNTFFYYIGIRBML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridazine-3-carbothioamide
• IUPAC Traditional name: pyridazine-3-carbothioamide
• Synonyms: Pyridazine-3-carbothioamide; Pyridazine-3-thiocarboxamide

Database IDs

• PubChem SID: 162104466
• PubChem CID: 44119199

CALCULATED PROPERTIES

• Acid pKa: 11.491187
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.097861856
• LogD (pH = 7.4): -0.09780526
• Log P: -0.09783636
• Molar Refractivity: 40.4617 cm^3
• Polarizability: 14.756038 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant