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

• ChemBase ID: 84664
• Molecular Formular: C6H9N3S
• Molecular Mass: 155.22076
• Monoisotopic Mass: 155.0517183
• SMILES: n1(nc(C)cc1C)C(=S)N
• Canonical SMILES: Cc1cc(nn1C(=S)N)C
• InChI: InChI=1S/C6H9N3S/c1-4-3-5(2)9(8-4)6(7)10/h3H,1-2H3,(H2,7,10)
• InChIKey: UUYLYTKDJRJZFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00180878
• PubChem SID: 162071780
• PubChem CID: 706477

CALCULATED PROPERTIES

• Acid pKa: 16.212133
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.48449036
• LogD (pH = 7.4): 0.48449442
• Log P: 0.48449445
• Molar Refractivity: 45.4245 cm^3
• Polarizability: 17.068758 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.509

Product Information

• Purity: 95%