[(5-amino-1,3-dimethyl-1H-pyrazol-4-yl)sulfanyl]formonitrile

• ChemBase ID: 279500
• Molecular Formular: C6H8N4S
• Molecular Mass: 168.21952
• Monoisotopic Mass: 168.04696728
• SMILES: c1(c(c(nn1C)C)SC#N)N
• Canonical SMILES: N#CSc1c(C)nn(c1N)C
• InChI: InChI=1S/C6H8N4S/c1-4-5(11-3-7)6(8)10(2)9-4/h8H2,1-2H3
• InChIKey: MYPHWOCJFGURMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-amino-1,3-dimethyl-1H-pyrazol-4-yl)sulfanyl]formonitrile
• IUPAC Traditional name: [(5-amino-1,3-dimethylpyrazol-4-yl)sulfanyl]formonitrile
• Synonyms: [(5-amino-1,3-dimethyl-1H-pyrazol-4-yl)sulfanyl]formonitrile

Database IDs

• MDL Number: MFCD20441554
• PubChem SID: 164335410
• PubChem CID: 597716

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.084272645
• LogD (pH = 7.4): 0.09016519
• Log P: 0.090240836
• Molar Refractivity: 57.372 cm^3
• Polarizability: 16.584587 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.154

Product Information

• Purity: 95%