4-(1-methyl-1H-pyrazol-4-yl)butanethioamide

• ChemBase ID: 282057
• Molecular Formular: C8H13N3S
• Molecular Mass: 183.27392
• Monoisotopic Mass: 183.08301843
• SMILES: n1n(cc(c1)CCCC(=S)N)C
• Canonical SMILES: NC(=S)CCCc1cnn(c1)C
• InChI: InChI=1S/C8H13N3S/c1-11-6-7(5-10-11)3-2-4-8(9)12/h5-6H,2-4H2,1H3,(H2,9,12)
• InChIKey: MLKDBCIRLDGLID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-pyrazol-4-yl)butanethioamide
• IUPAC Traditional name: 4-(1-methylpyrazol-4-yl)butanethioamide
• Synonyms: 4-(1-methyl-1H-pyrazol-4-yl)butanethioamide

Database IDs

• MDL Number: MFCD16990712
• PubChem SID: 180667588
• PubChem CID: 50988988

CALCULATED PROPERTIES

• Acid pKa: 13.020369
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0107987
• LogD (pH = 7.4): 1.0109023
• Log P: 1.0109185
• Molar Refractivity: 65.2841 cm^3
• Polarizability: 20.83065 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.107

Product Information

• Purity: 95%