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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 Mass:
144.22 g/mol
Names and Synonyms:
2,4-Dithiouracil
2,4(1H,3H)-Pyrimidinedithione
Uracil, 2,4-dithio-
2,4-Dithiouracil
2,4-Pyrimidinedithiol
2,4-Dimercaptopyrimidine
2,4-Dithioxopyrimidine
Dithiouracil
NSC 42031
1,2,3,4-Tetrahydropyrimidine-2,4-dithione
1H-Pyrimidine-2,4-dithione
2-Sulfanyl-1,4-dihydropyrimidine-4-thione
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)
Key Properties
Melting Point
>270 °C (decomp)
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 | 144.22 g/mol | CAS Common Chemistry |
| 144.22400000000002 g/mol | RDKit | |
| 143.981590128 g/mol | RDKit | |
| Canonical SMILES | S=C1C=CNC(=S)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2S2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=ZEQIWKHCJWRNTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >270 °C (decomp) | CAS Common Chemistry |
| Name | 2,4-Dithiouracil | 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 | 25.78 Ų | RDKit |
| LogP | 1.0539999999999998 | RDKit |
| Molar Refractivity | 36.53600000000001 | RDKit |
