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5-(Ethylthio)-1,3,4-Thiadiazol-2-Amine
CAS: 25660-70-2 | C4H7N3S2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
25660-70-2
Molecular Formula:
C4H7N3S2
Molecular Mass:
161.26 g/mol
Names and Synonyms:
5-(Ethylthio)-1,3,4-Thiadiazol-2-Amine
1,3,4-Thiadiazol-2-amine, 5-(ethylthio)-
1,3,4-Thiadiazole, 2-amino-5-(ethylthio)-
5-(Ethylthio)-1,3,4-thiadiazol-2-amine
2-Amino-5-ethylthio-1,3,4-thiadiazole
5-Amino-2-(ethylthio)-1,3,4-thiadiazole
NSC 522480
2-Amino-5-ethylsulfanyl-1,3,4-thiadiazole
Identifiers:
SMILES:
CCSc1n[nH]c(=N)s1
InChI:
InChI=1S/C4H7N3S2/c1-2-8-4-7-6-3(5)9-4/h2H2,1H3,(H2,5,6)
Key Properties
Melting Point
136-137 °C
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 | 161.26 g/mol | CAS Common Chemistry |
| 161.25500000000002 g/mol | RDKit | |
| 161.008139224 g/mol | RDKit | |
| Canonical SMILES | N=1N=C(SC1SCC)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H7N3S2/c1-2-8-4-7-6-3(5)9-4/h2H2,1H3,(H2,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=VWRHSNKTSSIMGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136-137 °C | CAS Common Chemistry |
| Name | 5-(Ethylthio)-1,3,4-thiadiazol-2-amine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | 1.06267 | RDKit |
| Molar Refractivity | 38.717400000000005 | RDKit |
