4-(1H-pyrrol-2-yl)pyrimidine-2-thiol

• ChemBase ID: 123534
• Molecular Formular: C8H7N3S
• Molecular Mass: 177.22628
• Monoisotopic Mass: 177.03606824
• SMILES: n1c(nccc1c1[nH]ccc1)S
• Canonical SMILES: Sc1nccc(n1)c1ccc[nH]1
• InChI: InChI=1S/C8H7N3S/c12-8-10-5-3-7(11-8)6-2-1-4-9-6/h1-5,9H,(H,10,11,12)
• InChIKey: SVEVHLYIRDEOKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrrol-2-yl)pyrimidine-2-thiol
• IUPAC Traditional name: 4-(1H-pyrrol-2-yl)pyrimidine-2-thiol
• Synonyms: 4-(1H-pyrrol-2-yl)pyrimidine-2-thiol

Database IDs

• PubChem SID: 162217887
• PubChem CID: 45494101

CALCULATED PROPERTIES

• Acid pKa: 9.581277
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8546362
• LogD (pH = 7.4): 1.851945
• Log P: 1.8546896
• Molar Refractivity: 50.0786 cm^3
• Polarizability: 20.281147 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true