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Molecule
Ethyl 6-Amino-1,2-Dihydro-2-Thioxo-5-Pyrimidinecarboxylate
CAS: 774-07-2 · C7H9N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 774-07-2
- Molecular Formula
- C7H9N3O2S
- Molecular Mass
- 199.24 g/mol
Identifiers
CAS Registry Number
774-07-2
SMILES
CCOC(=O)c1cnc(S)[nH]c1=N
InChI Key
DKTWKRWWQKVQQB-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N3O2S/c1-2-12-6(11)4-3-9-7(13)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,13)
Names and Synonyms
- Ethyl 6-Amino-1,2-Dihydro-2-Thioxo-5-Pyrimidinecarboxylate Synonym
- 5-Pyrimidinecarboxylic acid, 6-amino-1,2-dihydro-2-thioxo-, ethyl ester Synonym
- 5-Pyrimidinecarboxylic acid, 4-amino-2-mercapto-, ethyl ester Synonym
- 5-Pyrimidinecarboxylic acid, 4-amino-1,2-dihydro-2-thioxo-, ethyl ester Synonym
- Ethyl 6-amino-1,2-dihydro-2-thioxo-5-pyrimidinecarboxylate Synonym
- NSC 9308 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.24 g/mol | CAS Common Chemistry |
| 199.235 g/mol | RDKit | |
| 199.228 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C=1C=NC(=S)NC1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N3O2S/c1-2-12-6(11)4-3-9-7(13)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,13) | CAS Common Chemistry |
| InChI Key | InChIKey=DKTWKRWWQKVQQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260-265 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Ethyl 6-amino-1,2-dihydro-2-thioxo-5-pyrimidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.83 Ų | RDKit |
| LogP | 0.3545700000000001 | RDKit |
| 0.3546 | RDKit | |
| Molar Refractivity | 47.65090000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 199.041547528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 199.24 g/mol. Edit any field — others recompute live.
