2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]aniline

• ChemBase ID: 310678
• Molecular Formular: C11H13N3S
• Molecular Mass: 219.30602
• Monoisotopic Mass: 219.08301843
• SMILES: c1(Sc2c(N)cccc2)c([nH]nc1C)C
• Canonical SMILES: Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C11H13N3S/c1-7-11(8(2)14-13-7)15-10-6-4-3-5-9(10)12/h3-6H,12H2,1-2H3,(H,13,14)
• InChIKey: OXZGNCVDJZPDAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]aniline
• IUPAC Traditional name: 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]aniline
• Synonyms: 2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]aniline

Database IDs

• CAS Number: 150536-99-5
• MDL Number: MFCD00448901

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9651052
• LogD (pH = 7.4): 1.968146
• Log P: 1.9681848
• Molar Refractivity: 66.8711 cm^3
• Polarizability: 24.437841 Å^3
• Polar Surface Area: 54.7 Å^2