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4-Thiouracil
CAS: 591-28-6 | C4H4N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
591-28-6
Molecular Formula:
C4H4N2OS
Molecular Mass:
128.16 g/mol
Names and Synonyms:
4-Thiouracil
2(1H)-Pyrimidinone, 3,4-dihydro-4-thioxo-
Uracil, 4-thio-
3,4-Dihydro-4-thioxo-2(1H)-pyrimidinone
4-Thiouracil
4-Thiopyrimidin-2-one
NSC 43288
2-Hydroxy-4-mercaptopyrimidine
Identifiers:
SMILES:
Oc1nccc(S)n1
InChI:
InChI=1S/C4H4N2OS/c7-4-5-2-1-3(8)6-4/h1-2H,(H2,5,6,7,8)
Key Properties
Melting Point
289-290 °C (decomp) @ Solvent: Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.16 g/mol | CAS Common Chemistry |
| 128.15599999999998 g/mol | RDKit | |
| 128.004433748 g/mol | RDKit | |
| 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 |
| LogP | 0.47089999999999993 | RDKit |
| Molar Refractivity | 30.9488 | RDKit |
