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Molecule
4-Thiouracil
CAS: 591-28-6 · C4H4N2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 591-28-6
- Molecular Formula
- C4H4N2OS
- Molecular Mass
- 128.16 g/mol
Identifiers
CAS Registry Number
591-28-6
SMILES
Oc1nccc(S)n1
InChI Key
OVONXEQGWXGFJD-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2OS/c7-4-5-2-1-3(8)6-4/h1-2H,(H2,5,6,7,8)
Names and Synonyms
- 4-Thiouracil Synonym
- 2(1H)-Pyrimidinone, 3,4-dihydro-4-thioxo- Synonym
- Uracil, 4-thio- Synonym
- 3,4-Dihydro-4-thioxo-2(1H)-pyrimidinone Synonym
- 4-Thiouracil Synonym
- 4-Thiopyrimidin-2-one Synonym
- NSC 43288 Synonym
- 2-Hydroxy-4-mercaptopyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.16 g/mol | CAS Common Chemistry |
| 128.15599999999998 g/mol | RDKit | |
| 128.156 g/mol | RDKit | |
| 128.149 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Thiouracil | CAS Common Chemistry |
| Canonical SMILES | O=C1NC=CC(=S)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2OS/c7-4-5-2-1-3(8)6-4/h1-2H,(H2,5,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=OVONXEQGWXGFJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 289-290 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | 4-Thiouracil | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| 46.01 Ų | RDKit | |
| LogP | 0.47089999999999993 | RDKit |
| 0.4709 | RDKit | |
| Molar Refractivity | 30.9488 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 128.004433748 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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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 = 128.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4N2OS.
