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Molecule
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
Identifiers
CAS Registry Number
25660-70-2
SMILES
CCSc1n[nH]c(=N)s1
InChI Key
VWRHSNKTSSIMGE-UHFFFAOYSA-N
InChI
InChI=1S/C4H7N3S2/c1-2-8-4-7-6-3(5)9-4/h2H2,1H3,(H2,5,6)
Names and Synonyms
- 5-(Ethylthio)-1,3,4-Thiadiazol-2-Amine Synonym
- 1,3,4-Thiadiazol-2-amine, 5-(ethylthio)- Synonym
- 1,3,4-Thiadiazole, 2-amino-5-(ethylthio)- Synonym
- 5-(Ethylthio)-1,3,4-thiadiazol-2-amine Synonym
- 2-Amino-5-ethylthio-1,3,4-thiadiazole Synonym
- 5-Amino-2-(ethylthio)-1,3,4-thiadiazole Synonym
- NSC 522480 Synonym
- 2-Amino-5-ethylsulfanyl-1,3,4-thiadiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.26 g/mol | CAS Common Chemistry |
| 161.25500000000002 g/mol | RDKit | |
| 161.255 g/mol | RDKit | |
| 163.134 g/mol | chempirical lib | |
| 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 |
| 1.0627 | RDKit | |
| Molar Refractivity | 38.717400000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 161.008139224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
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MW = 161.26 g/mol. Edit any field — others recompute live.
