6-(piperidin-1-yl)pyrimidine-4-thiol

• ChemBase ID: 114440
• Molecular Formular: C9H13N3S
• Molecular Mass: 195.28462
• Monoisotopic Mass: 195.08301843
• SMILES: c1(cc(ncn1)S)N1CCCCC1
• Canonical SMILES: Sc1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C9H13N3S/c13-9-6-8(10-7-11-9)12-4-2-1-3-5-12/h6-7H,1-5H2,(H,10,11,13)
• InChIKey: ZUTDSLFHLWKQLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperidin-1-yl)pyrimidine-4-thiol
• IUPAC Traditional name: 6-(piperidin-1-yl)pyrimidine-4-thiol
• Synonyms: 6-piperidin-1-ylpyrimidine-4-thiol

Database IDs

• MDL Number: MFCD16652779
• PubChem SID: 162099424
• PubChem CID: 45496274

CALCULATED PROPERTIES

• Acid pKa: 7.67996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.287281
• LogD (pH = 7.4): 2.115495
• Log P: 2.2902677
• Molar Refractivity: 57.9297 cm^3
• Polarizability: 21.208843 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.755

Product Information

• Purity: 95+%