Back to Search
2,4-Dithiouracil
CAS: 2001-93-6 | C4H4N2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2001-93-6
Molecular Formula:
C4H4N2S2
Molecular Weight:
144.22400000000002 g/mol
Names and Synonyms:
2,4-Dithiouracil
2-Sulfanyl-1,4-dihydropyrimidine-4-thione
1H-Pyrimidine-2,4-dithione
1,2,3,4-Tetrahydropyrimidine-2,4-dithione
NSC 42031
Dithiouracil
2,4-Dithioxopyrimidine
2,4-Dimercaptopyrimidine
2,4-Pyrimidinedithiol
2,4-Dithiouracil
Uracil, 2,4-dithio-
2,4(1H,3H)-Pyrimidinedithione
Identifiers:
SMILES:
Sc1ccnc(S)n1
InChI:
InChI=1S/C4H4N2S2/c7-3-1-2-5-4(8)6-3/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 144.22 g/mol | Legacy Database |
| cas-canonical-smile | S=C1C=CNC(=S)N1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H4N2S2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=ZEQIWKHCJWRNTH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | >270 °C (decomp) None | Legacy Database |
| cas-name | 2,4-Dithiouracil None | Legacy Database |
| LogP | 1.0539999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.22400000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.981590128 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 | 25.78 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.53600000000001 | RDKit |
