3-hydrazinylquinoxaline-2-thiol

• ChemBase ID: 123101
• Molecular Formular: C8H8N4S
• Molecular Mass: 192.24092
• Monoisotopic Mass: 192.04696728
• SMILES: c1(nc2c(nc1S)cccc2)NN
• Canonical SMILES: NNc1nc2ccccc2nc1S
• InChI: InChI=1S/C8H8N4S/c9-12-7-8(13)11-6-4-2-1-3-5(6)10-7/h1-4H,9H2,(H,10,12)(H,11,13)
• InChIKey: TVYAHCDRRICQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydrazinylquinoxaline-2-thiol
• IUPAC Traditional name: 3-hydrazinylquinoxaline-2-thiol
• Synonyms: 3-hydrazinylquinoxaline-2-thiol; 3-hydrazinoquinoxaline-2-thiol

Database IDs

• CAS Number: 13080-21-2
• MDL Number: MFCD00457014
• PubChem SID: 162217454
• PubChem CID: 781248

CALCULATED PROPERTIES

• Acid pKa: 7.8013754
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9423978
• LogD (pH = 7.4): 1.8336818
• Log P: 1.9728432
• Molar Refractivity: 55.7939 cm^3
• Polarizability: 21.684324 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true