1-[2-(5-sulfanyl-1,3,4-oxadiazol-2-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 115917
• Molecular Formular: C8H8N4O3S
• Molecular Mass: 240.23912
• Monoisotopic Mass: 240.03171114
• SMILES: [nH]1c(=O)n(ccc1=O)CCc1oc(nn1)S
• Canonical SMILES: Sc1nnc(o1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C8H8N4O3S/c13-5-1-3-12(7(14)9-5)4-2-6-10-11-8(16)15-6/h1,3H,2,4H2,(H,11,16)(H,9,13,14)
• InChIKey: SMLVDZXBXJAGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-sulfanyl-1,3,4-oxadiazol-2-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[2-(5-sulfanyl-1,3,4-oxadiazol-2-yl)ethyl]-3H-pyrimidine-2,4-dione
• Synonyms: 1-[2-(5-mercapto-1,3,4-oxadiazol-2-yl)ethyl]pyrimidine-2,4(1H,3H)-dione; 1-(2-(5-mercapto-1,3,4-oxadiazol-2-yl)ethyl)pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD13187308
• PubChem SID: 162100708
• PubChem CID: 49756429

CALCULATED PROPERTIES

• Acid pKa: 6.7140727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.86282444
• LogD (pH = 7.4): -1.5344157
• Log P: -0.83806574
• Molar Refractivity: 57.9137 cm^3
• Polarizability: 21.219364 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.381

Product Information

• Purity: 95%