{[2,6-diamino-5-(cyanosulfanyl)pyridin-3-yl]sulfanyl}formonitrile

• ChemBase ID: 312994
• Molecular Formular: C7H5N5S2
• Molecular Mass: 223.2781
• Monoisotopic Mass: 222.99863719
• SMILES: c1(c(nc(c(c1)SC#N)N)N)SC#N
• Canonical SMILES: N#CSc1cc(SC#N)c(nc1N)N
• InChI: InChI=1S/C7H5N5S2/c8-2-13-4-1-5(14-3-9)7(11)12-6(4)10/h1H,(H4,10,11,12)
• InChIKey: ZXOBLNBVNROVLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2,6-diamino-5-(cyanosulfanyl)pyridin-3-yl]sulfanyl}formonitrile
• IUPAC Traditional name: {[2,6-diamino-5-(cyanosulfanyl)pyridin-3-yl]sulfanyl}formonitrile
• Synonyms: PR-619

Database IDs

• CAS Number: 2645-32-1

CALCULATED PROPERTIES

• Acid pKa: 19.117002
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.002949775
• LogD (pH = 7.4): 0.8440432
• Log P: 0.88143605
• Molar Refractivity: 61.6597 cm^3
• Polarizability: 21.262995 Å^3
• Polar Surface Area: 112.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: DUB

Product Information

• Salt Data: Free Base