pyrazolo[1,5-a]pyrimidine-3-carbothioamide

• ChemBase ID: 300001
• Molecular Formular: C7H6N4S
• Molecular Mass: 178.21434
• Monoisotopic Mass: 178.03131721
• SMILES: c1cnc2c(cnn2c1)C(=S)N
• Canonical SMILES: NC(=S)c1cnn2c1nccc2
• InChI: InChI=1S/C7H6N4S/c8-6(12)5-4-10-11-3-1-2-9-7(5)11/h1-4H,(H2,8,12)
• InChIKey: SQCMCBNIRYVBTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrazolo[1,5-a]pyrimidine-3-carbothioamide
• IUPAC Traditional name: pyrazolo[1,5-a]pyrimidine-3-carbothioamide
• Synonyms: Pyrazolo[1,5-a]pyrimidine-3-thiocarboxamide

Database IDs

• MDL Number: MFCD22682952

CALCULATED PROPERTIES

• Acid pKa: 8.735779
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.39369947
• LogD (pH = 7.4): 0.41025698
• Log P: 0.3934825
• Molar Refractivity: 60.8429 cm^3
• Polarizability: 18.596926 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%