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Molecule
Thiobarbituric Acid
CAS: 504-17-6 · C4H4N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 504-17-6
- Molecular Formula
- C4H4N2O2S
- Molecular Mass
- 144.15 g/mol
Identifiers
CAS Registry Number
504-17-6
SMILES
OC1=NC(=S)N=C(O)C1
InChI Key
RVBUGGBMJDPOST-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
Names and Synonyms
- Thiobarbituric Acid Synonym
- 4,6(1H,5H)-Pyrimidinedione, dihydro-2-thioxo- Synonym
- Barbituric acid, 2-thio- Synonym
- Dihydro-2-thioxo-4,6(1H,5H)-pyrimidinedione Synonym
- 2-Thiobarbituric acid Synonym
- Thiobarbituric acid Synonym
- 2-Mercapto-4,6-dihydroxypyrimidine Synonym
- 2-Thio-4,6-dioxypyrimidine Synonym
- Bathyran Synonym
- 2-Mercaptobarbituric acid Synonym
- Austranal Synonym
- 2-Mercaptopyrimidine-4,6-diol Synonym
- 4,6-Dihydroxy-2-mercaptopyrimidine Synonym
- Hexahydropyrimidine-4,6-dione-2-thione Synonym
- 1,2,3,4,5,6-Hexahydro-4,6-dioxopyrimidine-2-thione Synonym
- NSC 4733 Synonym
- 2-Thiopyrimidine-4,6-diol Synonym
- 2-Thioxodihydropyrimidine-4,6(1H,5H)-dione Synonym
- 2-Thioxo-dihydro-pyrimidine-4,6-dione Synonym
- 2-Thioxopyrimidine-4,6-dione Synonym
- 2-Mercaptopyrimidine-4,6(1H,5H)-dione Synonym
- 2-Sulfanyl-1,4,5,6-tetrahydropyrimidine-4,6-dione Synonym
- 2-Sulfanylidene-1,3-diazinane-4,6-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.15 g/mol | CAS Common Chemistry |
| 144.155 g/mol | RDKit | |
| 144.148 g/mol | chempirical lib | |
| Density | 1.66 g/cm³ | CAS Common Chemistry |
| 1.661 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiobarbituric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=S)NC(=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=RVBUGGBMJDPOST-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245 °C | CAS Common Chemistry |
| Name | Thiobarbituric acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 0.588 | RDKit |
| Molar Refractivity | 37.342600000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 143.999348368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 144.15 g/mol; density = 1.660 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4N2O2S.
