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4,6(1H,5H)-Pyrimidinedione, Dihydro-2-Thioxo-, Sodium Salt (1:1)
CAS: 31645-12-2 | C4H4N2NaO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 31645-12-2
- Molecular Formula
- C4H4N2NaO2S
- Molecular Mass
- 167.14 g/mol
Identifiers
CAS Registry Number
31645-12-2
SMILES
OC1=NC(=S)N=C(O)C1.[Na]
InChI Key
LHWPSDLHLAAELL-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2O2S.Na/c7-2-1-3(8)6-4(9)5-2;/h1H2,(H2,5,6,7,8,9);
Names and Synonyms
- 4,6(1H,5H)-Pyrimidinedione, Dihydro-2-Thioxo-, Sodium Salt (1:1) Systematic Name
- 4,6(1H,5H)-Pyrimidinedione, dihydro-2-thioxo-, sodium salt (1:1) Synonym
- Barbituric acid, 2-thio-, monosodium salt Synonym
- 4,6(1H,5H)-Pyrimidinedione, dihydro-2-thioxo-, monosodium salt Synonym
- Sodium thiobarbiturate Synonym
- Sodium 2-thiobarbiturate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.14 g/mol | CAS Common Chemistry |
| 167.145 g/mol | RDKit | |
| 168.146 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1NC(=S)NC(=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2O2S.Na/c7-2-1-3(8)6-4(9)5-2;/h1H2,(H2,5,6,7,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=LHWPSDLHLAAELL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,6(1H,5H)-Pyrimidinedione, dihydro-2-thioxo-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 0.20719999999999994 | RDKit |
| 0.2072 | RDKit | |
| Molar Refractivity | 43.0966 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 166.989117648 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 |
|---|
200 ppm
180
160
140
120
100
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40
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.
