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Molecule
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
Identifiers
CAS Registry Number
2001-93-6
SMILES
Sc1ccnc(S)n1
InChI Key
ZEQIWKHCJWRNTH-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2S2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
Names and Synonyms
- 2,4-Dithiouracil Systematic Name
- 2,4(1H,3H)-Pyrimidinedithione Synonym
- Uracil, 2,4-dithio- Synonym
- 2,4-Dithiouracil Synonym
- 2,4-Pyrimidinedithiol Synonym
- 2,4-Dimercaptopyrimidine Synonym
- 2,4-Dithioxopyrimidine Synonym
- Dithiouracil Synonym
- NSC 42031 Synonym
- 1,2,3,4-Tetrahydropyrimidine-2,4-dithione Synonym
- 1H-Pyrimidine-2,4-dithione Synonym
- 2-Sulfanyl-1,4-dihydropyrimidine-4-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.22 g/mol | CAS Common Chemistry |
| 144.22400000000002 g/mol | RDKit | |
| 144.224 g/mol | RDKit | |
| 146.103 g/mol | chempirical lib | |
| 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 |
| 1.054 | RDKit | |
| Molar Refractivity | 36.53600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 143.981590128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 144.22 g/mol. Edit any field — others recompute live.
