| Identification | Back Directory | [Name]
1,3,5-Triazine-2,4(1H,3H)-dione, 3-(1,1-dimethylethyl)-6-(ethylthio)- | [CAS]
1360105-53-8 | [Synonyms]
3-tert-butyl-6-(ethylthio)-1,3,5-triazine-2,4(1H,3H)-dione
1,3,5-Triazine-2,4(1H,3H)-dione, 3-(1,1-dimethylethyl)-6-(ethylthio)- | [EINECS(EC#)]
200-001-8 | [Molecular Formula]
C9H15N3O2S | [MOL File]
1360105-53-8.mol | [Molecular Weight]
229.3 |
| Chemical Properties | Back Directory | [density ]
1.27±0.1 g/cm3(Predicted) | [pka]
5.15±0.70(Predicted) | [InChI]
InChI=1S/C9H15N3O2S/c1-5-15-6-10-7(13)12(8(14)11-6)9(2,3)4/h5H2,1-4H3,(H,10,11,13,14) | [InChIKey]
BDGLMLJBANMNCP-UHFFFAOYSA-N | [SMILES]
N1C(SCC)=NC(=O)N(C(C)(C)C)C1=O |
| Hazard Information | Back Directory | [Uses]
3-(tert-Butyl)-6-(ethylthio)-1,3,5-triazine-2,4(1H,3H)-dione is used as Ensitrelvir intermediates. | [Synthesis]
T-Butyl isocyanate (1.2 mL, 10.5 mmol) and DBU (1.9 mL, 12.8 mmol) were added to mixture of S-ethylthiourea hydrobromate (1.85 g, 10 mmol) and DMF (9.3 mL) under ice-cooling, and the resulting mixture was stirred for 6 hours. 1,1′-Carbonyldiimidazole (1.95 g, 12 mmol) and DBU (1.9 mL, 12.8 mmol) were added to the reaction mixture under ice-cooling, and the mixture was stirred for 2 hours. 2 mol/L Hydrochloric acid (80 mL) was added to the reaction mixture under ice-cooling over 50 minutes, and the generated powder was collected by filtration. The powder was dissolved in ethyl acetate, dried over anhydrous magnesium sulfate, and concentrated in vacuo to give 3-(tert-Butyl)-6-(ethylthio)-1,3,5-triazine-2,4(1H,3H)-dione (1.15 g, yield: 50%) as pale brown powder. |
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