1,5-dimethyl-1H-pyrazole-3-carbothioamide

• ChemBase ID: 80606
• Molecular Formular: C6H9N3S
• Molecular Mass: 155.22076
• Monoisotopic Mass: 155.0517183
• SMILES: n1c(cc(n1C)C)C(=S)N
• Canonical SMILES: NC(=S)c1nn(c(c1)C)C
• InChI: InChI=1S/C6H9N3S/c1-4-3-5(6(7)10)8-9(4)2/h3H,1-2H3,(H2,7,10)
• InChIKey: JKZIEBRXQNOYPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-1H-pyrazole-3-carbothioamide
• IUPAC Traditional name: 1,5-dimethylpyrazole-3-carbothioamide
• Synonyms: 1,5-dimethyl-1H-pyrazole-3-carbothioamide

Database IDs

• MDL Number: MFCD03644025
• PubChem SID: 162067726
• PubChem CID: 2776368

CALCULATED PROPERTIES

• Acid pKa: 12.081689
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7269832
• LogD (pH = 7.4): 0.7270349
• Log P: 0.7270274
• Molar Refractivity: 56.8084 cm^3
• Polarizability: 16.871155 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true