(Z)-N'-hydroxy-2-(pyridin-2-ylsulfanyl)ethenimidamide

• ChemBase ID: 101565
• Molecular Formular: C7H9N3OS
• Molecular Mass: 183.23086
• Monoisotopic Mass: 183.04663292
• SMILES: C(=N\O)(/CSc1ncccc1)\N
• Canonical SMILES: O/N=C(/CSc1ccccn1)\N
• InChI: InChI=1S/C7H9N3OS/c8-6(10-11)5-12-7-3-1-2-4-9-7/h1-4,11H,5H2,(H2,8,10)
• InChIKey: VYKVUQVTGPRROR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-(pyridin-2-ylsulfanyl)ethenimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-(pyridin-2-ylsulfanyl)ethenimidamide
• Synonyms: N'-hydroxy-2-(pyridin-2-ylthio)ethanimidamide

Database IDs

• CAS Number: 479080-09-6
• MDL Number: MFCD00120910
• PubChem SID: 162087122
• PubChem CID: 9583519

CALCULATED PROPERTIES

• Acid pKa: 10.258268
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37081882
• LogD (pH = 7.4): 0.40346205
• Log P: 0.4046013
• Molar Refractivity: 48.9717 cm^3
• Polarizability: 18.742113 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%