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

• ChemBase ID: 92877
• Molecular Formular: C6H9N3S
• Molecular Mass: 155.22076
• Monoisotopic Mass: 155.0517183
• SMILES: n1(nc(C)cc1C(=S)N)C
• Canonical SMILES: Cn1nc(cc1C(=S)N)C
• InChI: InChI=1S/C6H9N3S/c1-4-3-5(6(7)10)9(2)8-4/h3H,1-2H3,(H2,7,10)
• InChIKey: RVWYPAZKPYVUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-pyrazole-5-carbothioamide
• IUPAC Traditional name: 2,5-dimethylpyrazole-3-carbothioamide
• Synonyms: 1,3-dimethyl-1H-pyrazole-5-carbothioamide; 1,3-Dimethyl-1H-pyrazole-5-carbothioamide 97%

Database IDs

• CAS Number: 844891-03-8
• MDL Number: MFCD06659061
• PubChem SID: 162079575
• PubChem CID: 2795270

CALCULATED PROPERTIES

• Acid pKa: 15.405055
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.19258028
• LogD (pH = 7.4): 0.19298193
• Log P: 0.19298704
• Molar Refractivity: 56.4997 cm^3
• Polarizability: 16.866875 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-164.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%