potassium {4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}sulfanide

• ChemBase ID: 253625
• Molecular Formular: C8H8KN3S2
• Molecular Mass: 249.39752
• Monoisotopic Mass: 248.97967095
• SMILES: c12c(c(nc(n1)[S-])N)c(c(s2)C)C.[K+]
• Canonical SMILES: [S-]c1nc(N)c2c(n1)sc(c2C)C.[K+]
• InChI: InChI=1S/C8H9N3S2.K/c1-3-4(2)13-7-5(3)6(9)10-8(12)11-7;/h1-2H3,(H3,9,10,11,12);/q;+1/p-1
• InChIKey: WHZCFVGMDWSBPY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium {4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}sulfanide
• IUPAC Traditional name: potassium {4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}sulfanide
• Synonyms: potassium 4-amino-5,6-dimethylthieno[2,3-d]pyrimidine-2-thiolate

Database IDs

• MDL Number: MFCD09863843
• PubChem SID: 164309535
• PubChem CID: 43810460

CALCULATED PROPERTIES

• Acid pKa: 9.6178875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9889238
• LogD (pH = 7.4): 2.9874926
• Log P: 2.9900293
• Molar Refractivity: 56.2445 cm^3
• Polarizability: 22.076777 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%