3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carbothioamide

• ChemBase ID: 82876
• Molecular Formular: C11H11N3S2
• Molecular Mass: 249.35514
• Monoisotopic Mass: 249.03943937
• SMILES: n1c(c(cn1c1ccccc1)C(=S)N)SC
• Canonical SMILES: CSc1nn(cc1C(=S)N)c1ccccc1
• InChI: InChI=1S/C11H11N3S2/c1-16-11-9(10(12)15)7-14(13-11)8-5-3-2-4-6-8/h2-7H,1H3,(H2,12,15)
• InChIKey: BRULMRGZQNDVKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carbothioamide
• IUPAC Traditional name: 3-(methylsulfanyl)-1-phenylpyrazole-4-carbothioamide
• Synonyms: 3-(methylthio)-1-phenyl-1H-pyrazole-4-carbothioamide

Database IDs

• CAS Number: 175203-73-3
• MDL Number: MFCD00174238
• PubChem SID: 162069995
• PubChem CID: 2779241

CALCULATED PROPERTIES

• Acid pKa: 10.133898
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0222542
• LogD (pH = 7.4): 3.022962
• Log P: 3.022249
• Molar Refractivity: 74.5614 cm^3
• Polarizability: 28.542608 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true