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Molecule
1,3-Diethyl-2-Thiobarbituric Acid
CAS: 5217-47-0 · C8H12N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5217-47-0
- Molecular Formula
- C8H12N2O2S
- Molecular Mass
- 200.26 g/mol
Identifiers
CAS Registry Number
5217-47-0
SMILES
CCN1C(=O)CC(=O)N(CC)C1=S
InChI Key
SHBTUGJAKBRBBJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2O2S/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h3-5H2,1-2H3
Names and Synonyms
- 1,3-Diethyl-2-Thiobarbituric Acid Systematic Name
- 4,6(1H,5H)-Pyrimidinedione, 1,3-diethyldihydro-2-thioxo- Synonym
- Barbituric acid, 1,3-diethyl-2-thio- Synonym
- 1,3-Diethyldihydro-2-thioxo-4,6(1H,5H)-pyrimidinedione Synonym
- N,N′-Diethyl-2-thiobarbituric acid Synonym
- 1,3-Diethyl-2-thiobarbituric acid Synonym
- N,N′-Diethylthiobarbituric acid Synonym
- 1,3-Diethylthiobarbituric acid Synonym
- NSC 158284 Synonym
- 1,3-Diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.26 g/mol | CAS Common Chemistry |
| 200.26299999999998 g/mol | RDKit | |
| 200.263 g/mol | RDKit | |
| 200.256 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(C(=S)N(C(=O)C1)CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O2S/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SHBTUGJAKBRBBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101-103 °C | CAS Common Chemistry |
| Name | 1,3-Diethyl-2-thiobarbituric acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.620000000000005 Ų | RDKit |
| 40.62 Ų | RDKit | |
| LogP | 0.3719999999999999 | RDKit |
| 0.372 | RDKit | |
| Molar Refractivity | 51.989000000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 200.061948624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 200.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2O2S.
