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

• ChemBase ID: 114441
• Molecular Formular: C8H11N3S
• Molecular Mass: 181.25804
• Monoisotopic Mass: 181.06736837
• SMILES: c1(cc(ncn1)S)N1CCCC1
• Canonical SMILES: Sc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C8H11N3S/c12-8-5-7(9-6-10-8)11-3-1-2-4-11/h5-6H,1-4H2,(H,9,10,12)
• InChIKey: CNXONNHEKCTPAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09754020
• PubChem SID: 162100597
• PubChem CID: 33697875

CALCULATED PROPERTIES

• Acid pKa: 7.580269
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8420051
• LogD (pH = 7.4): 1.6361288
• Log P: 1.8456991
• Molar Refractivity: 53.3287 cm^3
• Polarizability: 19.369045 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.313

Product Information

• Purity: 95+%