6-(morpholin-4-yl)pyrimidine-4-thiol

• ChemBase ID: 114439
• Molecular Formular: C8H11N3OS
• Molecular Mass: 197.25744
• Monoisotopic Mass: 197.06228299
• SMILES: c1(cc(ncn1)S)N1CCOCC1
• Canonical SMILES: Sc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C8H11N3OS/c13-8-5-7(9-6-10-8)11-1-3-12-4-2-11/h5-6H,1-4H2,(H,9,10,13)
• InChIKey: YRLVOUADGSLLRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09754018
• PubChem SID: 162100596
• PubChem CID: 33697859

CALCULATED PROPERTIES

• Acid pKa: 7.4961033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2169942
• LogD (pH = 7.4): 0.97861916
• Log P: 1.2214011
• Molar Refractivity: 54.8622 cm^3
• Polarizability: 20.082493 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.347

Product Information

• Purity: 95+%