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Molecule
2-Acetylamino-5-Mercapto-1,3,4-Thiadiazole
CAS: 32873-56-6 · C4H5N3OS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 32873-56-6
- Molecular Formula
- C4H5N3OS2
- Molecular Mass
- 175.24 g/mol
Identifiers
CAS Registry Number
32873-56-6
SMILES
CC(O)=Nc1nnc(S)s1
InChI Key
DWSMAMSVZRCQMP-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3OS2/c1-2(8)5-3-6-7-4(9)10-3/h1H3,(H,7,9)(H,5,6,8)
Names and Synonyms
- 2-Acetylamino-5-Mercapto-1,3,4-Thiadiazole Systematic Name
- Acetamide, N-(4,5-dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)- Synonym
- Acetamide, N-(5-mercapto-1,3,4-thiadiazol-2-yl)- Synonym
- 1,3,4-Thiadiazole-2-thiol, 5-acetamido- Synonym
- N-(4,5-Dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)acetamide Synonym
- 2-Acetamido-5-mercapto-1,3,4-thiadiazole Synonym
- 5-Acetylamino-1,3,4-thiadiazoline-2-thione Synonym
- 2-Acetylamino-5-mercapto-1,3,4-thiadiazole Synonym
- 2-(Acetylamino)-1,3,4-thiadiazol-5-mercaptan Synonym
- NSC 97893 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.24 g/mol | CAS Common Chemistry |
| 175.23800000000003 g/mol | RDKit | |
| 175.238 g/mol | RDKit | |
| 175.224 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=NNC(=S)S1)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N3OS2/c1-2(8)5-3-6-7-4(9)10-3/h1H3,(H,7,9)(H,5,6,8) | CAS Common Chemistry |
| InChI Key | InChIKey=DWSMAMSVZRCQMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208-210 °C (decomp) @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Acetylamino-5-mercapto-1,3,4-thiadiazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.370000000000005 Ų | RDKit |
| 58.37 Ų | RDKit | |
| LogP | 1.4347 | RDKit |
| Molar Refractivity | 42.55880000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 174.98740378 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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.
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MW = 175.24 g/mol. Edit any field — others recompute live.
