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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 Weight:
128.15599999999998 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)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.15599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.004433748 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.47089999999999993 | RDKit |
| molecular_mass | 128.16 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/4-Thiouracil None | Legacy Database |
| cas-canonical-smile | O=C1NC=CC(=S)N1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H4N2OS/c7-4-5-2-1-3(8)6-4/h1-2H,(H2,5,6,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=OVONXEQGWXGFJD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 289-290 °C (decomp) @ Solvent: Water None | Legacy Database |
| cas-name | 4-Thiouracil None | Legacy Database |
| wikipedia-name | 4-Thiouracil None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.9488 | RDKit |
