[(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)sulfanyl]formonitrile

• ChemBase ID: 166818
• Molecular Formular: C5H5N5OS
• Molecular Mass: 183.1911
• Monoisotopic Mass: 183.02148081
• SMILES: [nH]1c(nc(c(c1=O)SC#N)N)N
• Canonical SMILES: N#CSc1c(N)nc([nH]c1=O)N
• InChI: InChI=1S/C5H5N5OS/c6-1-12-2-3(7)9-5(8)10-4(2)11/h(H5,7,8,9,10,11)
• InChIKey: WXJXCKXWZOPRJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)sulfanyl]formonitrile
• IUPAC Traditional name: [(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]formonitrile
• Synonyms: Thiocyanic Acid 2,4-Diamino-1,6-dihydro-6-oxo-5-pyrimidinyl Ester; 2,4-Diamino-6-hydroxy-5-thiocyanopyrimidine

Database IDs

• CAS Number: 22288-75-1
• PubChem SID: 162260951
• PubChem CID: 12676689

CALCULATED PROPERTIES

• Acid pKa: 9.282354
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9746805
• LogD (pH = 7.4): -0.96894103
• Log P: -0.96378034
• Molar Refractivity: 54.9364 cm^3
• Polarizability: 16.274244 Å^3
• Polar Surface Area: 117.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Solid