Description

6-Thioxodihydropyrimidine-2,4(1H,3H)-dione (CAS: 15998-99-9) is a high-purity heterocyclic compound with the molecular formula C₄H₄N₂O₂S, widely utilized in pharmaceutical research, organic synthesis, and biochemical studies. This thiobarbituric acid derivative features a reactive thione group (–C=S) at the 6-position, enabling its use as a versatile building block for nucleophilic substitution reactions, metal chelation, and heterocyclic scaffold development. With exceptional stability and solubility in polar organic solvents, it is ideal for applications in medicinal chemistry, including enzyme inhibition studies and drug discovery. Our product undergoes rigorous QC testing (HPLC, NMR) to ensure ≥98% purity, meeting the stringent requirements of academic and industrial researchers.

Properties

• CAS Number: 15998-99-9
• Complexity: 189
• IUPAC Name: 6-thioxohexahydropyrimidine-2,4-dione
• InChI: InChI=1S/C4H4N2O2S/c7-2-1-3(9)6-4(8)5-2/h1H2,(H2,5,6,7,8,9)
• InChI Key: CWQRZHJVEYUBDY-UHFFFAOYSA-N
• Exact Mass: 143.99934855
• Molecular Formula: C4H4N2O2S
• Molecular Weight: 144.15
• SMILES: C1C(=O)NC(=O)NC1=S
• Topological: 90.3
• Monoisotopic Mass: 143.99934855
• Synonyms: 6-thioxodihydropyrimidine-2,4(1H,3H)-dione, 15998-99-9, 6-SULFANYLIDENE-1,3-DIAZINANE-2,4-DIONE, 2,4(1H,3H)-Pyrimidinedione, dihydro-6-thioxo- (9CI), 4-thiobarbituric, 2,4(1H,3H)-Pyrimidinedione, dihydro-6-thioxo-, SCHEMBL1673293, DTXSID30936207, QAA99899, STL125459, AKOS005726179, SB55885, 4-Hydroxy-6-sulfanylpyrimidin-2(5H)-one, CS-0119402

6-Thioxodihydropyrimidine-2,4(1H,3H)-dione serves as a key intermediate in synthesizing barbiturate analogs for CNS drug development. It is employed in spectrophotometric assays to detect malondialdehyde (MDA), a biomarker for oxidative stress. Researchers also utilize its thiocarbonyl group for coordination chemistry and catalyst design. Its reactivity enables modifications for antimicrobial and anticancer agent discovery.

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