(1,3-dimethyl-1H-pyrazol-5-yl)thiourea

• ChemBase ID: 254488
• Molecular Formular: C6H10N4S
• Molecular Mass: 170.2354
• Monoisotopic Mass: 170.06261734
• SMILES: c1(n(nc(c1)C)C)NC(=S)N
• Canonical SMILES: Cn1nc(cc1NC(=S)N)C
• InChI: InChI=1S/C6H10N4S/c1-4-3-5(8-6(7)11)10(2)9-4/h3H,1-2H3,(H3,7,8,11)
• InChIKey: DPCYWXJDYRBQRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-dimethyl-1H-pyrazol-5-yl)thiourea
• IUPAC Traditional name: 2,5-dimethylpyrazol-3-ylthiourea
• Synonyms: N-(1,3-dimethyl-1H-pyrazol-5-yl)thiourea

Database IDs

• MDL Number: MFCD09802202
• PubChem SID: 164310398
• PubChem CID: 12763851

CALCULATED PROPERTIES

• Acid pKa: 11.008774
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.41492
• LogD (pH = 7.4): 0.41568905
• Log P: 0.41580147
• Molar Refractivity: 60.3368 cm^3
• Polarizability: 18.204775 Å^3
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): -0.394

Product Information

• Purity: 95%