2-methylpyrazolo[1,5-a]pyrimidine-6-carbothioamide

• ChemBase ID: 281488
• Molecular Formular: C8H8N4S
• Molecular Mass: 192.24092
• Monoisotopic Mass: 192.04696728
• SMILES: n12c(cc(n1)C)ncc(c2)C(=S)N
• Canonical SMILES: Cc1cc2n(n1)cc(cn2)C(=S)N
• InChI: InChI=1S/C8H8N4S/c1-5-2-7-10-3-6(8(9)13)4-12(7)11-5/h2-4H,1H3,(H2,9,13)
• InChIKey: FTVJXALHBNWTDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyrazolo[1,5-a]pyrimidine-6-carbothioamide
• IUPAC Traditional name: 2-methylpyrazolo[1,5-a]pyrimidine-6-carbothioamide
• Synonyms: 2-methylpyrazolo[1,5-a]pyrimidine-6-carbothioamide

Database IDs

• MDL Number: MFCD12913275
• PubChem SID: 180667019
• PubChem CID: 45792627

CALCULATED PROPERTIES

• Acid pKa: 10.849758
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.52457887
• LogD (pH = 7.4): 0.52498674
• Log P: 0.5248527
• Molar Refractivity: 65.4344 cm^3
• Polarizability: 20.353916 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.75

Product Information

• Purity: 95%