5-isothiocyanato-1,3-dimethyl-1H-pyrazole

• ChemBase ID: 307344
• Molecular Formular: C6H7N3S
• Molecular Mass: 153.20488
• Monoisotopic Mass: 153.03606824
• SMILES: c1(n(nc(c1)C)C)N=C=S
• Canonical SMILES: Cn1nc(cc1N=C=S)C
• InChI: InChI=1S/C6H7N3S/c1-5-3-6(7-4-10)9(2)8-5/h3H,1-2H3
• InChIKey: DOQKYIFHYNIMDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isothiocyanato-1,3-dimethyl-1H-pyrazole
• IUPAC Traditional name: 5-isothiocyanato-1,3-dimethylpyrazole
• Synonyms: 5-isothiocyanato-1,3-dimethyl-1H-pyrazole

Database IDs

• CAS Number: 205246-65-7
• MDL Number: MFCD08448182

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6433939
• LogD (pH = 7.4): 1.6435897
• Log P: 1.6435922
• Molar Refractivity: 55.8691 cm^3
• Polarizability: 16.359396 Å^3
• Polar Surface Area: 30.18 Å^2