NAT
Summary
| Name: | ETHYL 4-(3-HYDROXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE |
| Synonyms: | MONASTROL |
| Formula: | C14 H16 N2 O3 S |
| Formal charge: | 0 |
| Formula weight: | 292.353 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
| OpenEye OEToolkits | 1.5.0 | ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | S=C2NC(c1cc(O)ccc1)C(=C(N2)C)C(=O)OCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCOC(=O)C1=C(C)NC(=S)N[C@H]1c2cccc(O)c2 |
| SMILES | CACTVS | 3.341 | CCOC(=O)C1=C(C)NC(=S)N[CH]1c2cccc(O)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOC(=O)C1=C(NC(=S)N[C@H]1c2cccc(c2)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCOC(=O)C1=C(NC(=S)NC1c2cccc(c2)O)C |
| InChI | InChI | 1.03 | InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | LOBCDGHHHHGHFA-LBPRGKRZSA-N |
