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Molecule
Ethyl 1,2,3,4-Tetrahydro-4-Oxo-2-Thioxo-5-Pyrimidinecarboxylate
CAS: 38026-46-9 · C7H8N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38026-46-9
- Molecular Formula
- C7H8N2O3S
- Molecular Mass
- 200.22 g/mol
Identifiers
CAS Registry Number
38026-46-9
SMILES
CCOC(=O)c1cnc(S)nc1O
InChI Key
FQFSHLBWRUOCPX-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O3S/c1-2-12-6(11)4-3-8-7(13)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,13)
Names and Synonyms
- Ethyl 1,2,3,4-Tetrahydro-4-Oxo-2-Thioxo-5-Pyrimidinecarboxylate Synonym
- Ethyl 1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinecarboxylate Synonym
- 5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-oxo-2-thioxo-, ethyl ester Synonym
- 5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-oxo-2-thio-, ethyl ester Synonym
- Ethyl 2-mercapto-4-hydroxypyrimidine-5-carboxylate Synonym
- 2-Mercapto-5-carbethoxyuracil Synonym
- 5-Carbethoxy-2-thiouracil Synonym
- NSC 11999 Synonym
- NSC 1584 Synonym
- Ethyl 2-mercapto-6-oxo-1,6-dihydropyrimidine-5-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.22 g/mol | CAS Common Chemistry |
| 200.219 g/mol | RDKit | |
| 200.212 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=CNC(=S)NC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O3S/c1-2-12-6(11)4-3-8-7(13)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,13) | CAS Common Chemistry |
| InChI Key | InChIKey=FQFSHLBWRUOCPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 252 °C | CAS Common Chemistry |
| Name | Ethyl 1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.31 Ų | RDKit |
| LogP | 0.6476 | RDKit |
| Molar Refractivity | 46.90530000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 200.025563116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 200.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2O3S.
