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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
Names and Synonyms:
2-Acetylamino-5-Mercapto-1,3,4-Thiadiazole
Acetamide, N-(4,5-dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)-
Acetamide, N-(5-mercapto-1,3,4-thiadiazol-2-yl)-
1,3,4-Thiadiazole-2-thiol, 5-acetamido-
N-(4,5-Dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)acetamide
2-Acetamido-5-mercapto-1,3,4-thiadiazole
5-Acetylamino-1,3,4-thiadiazoline-2-thione
2-Acetylamino-5-mercapto-1,3,4-thiadiazole
2-(Acetylamino)-1,3,4-thiadiazol-5-mercaptan
NSC 97893
Identifiers:
SMILES:
CC(O)=Nc1nnc(S)s1
InChI:
InChI=1S/C4H5N3OS2/c1-2(8)5-3-6-7-4(9)10-3/h1H3,(H,7,9)(H,5,6,8)
Key Properties
Melting Point
208-210 °C (decomp) @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 175.24 g/mol | CAS Common Chemistry |
| 175.23800000000003 g/mol | RDKit | |
| 174.98740378 g/mol | RDKit | |
| 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 |
| LogP | 1.4347 | RDKit |
| Molar Refractivity | 42.55880000000001 | RDKit |
