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Molecule
2-Amino-5-Ethyl-1,3,4-Thiadiazole
CAS: 14068-53-2 · C4H7N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14068-53-2
- Molecular Formula
- C4H7N3S
- Molecular Mass
- 129.19 g/mol
Identifiers
CAS Registry Number
14068-53-2
SMILES
CCc1n[nH]c(=N)s1
InChI Key
QXTRPGAMVIONMK-UHFFFAOYSA-N
InChI
InChI=1S/C4H7N3S/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7)
Names and Synonyms
- 2-Amino-5-Ethyl-1,3,4-Thiadiazole Synonym
- 1,3,4-Thiadiazol-2-amine, 5-ethyl- Synonym
- 1,3,4-Thiadiazole, 2-amino-5-ethyl- Synonym
- 5-Ethyl-1,3,4-thiadiazol-2-amine Synonym
- 2-Amino-5-ethyl-1,3,4-thiadiazole Synonym
- 2-Ethyl-5-amino-1,3,4-thiadiazole Synonym
- 5-Ethyl-2-amino-1,3,4-thiadiazole Synonym
- 5-Amino-2-ethyl-1,3,4-thiadiazole Synonym
- NSC 75711 Synonym
- (5-Ethyl-1,3,4-thiadiazol-2-yl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.19 g/mol | CAS Common Chemistry |
| 129.188 g/mol | RDKit | |
| 129.181 g/mol | chempirical lib | |
| Canonical SMILES | N=1N=C(SC1N)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H7N3S/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7) | CAS Common Chemistry |
| InChI Key | InChIKey=QXTRPGAMVIONMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188-193 °C | CAS Common Chemistry |
| Name | 2-Amino-5-ethyl-1,3,4-thiadiazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | 0.5130699999999999 | RDKit |
| 0.5131 | RDKit | |
| 0.48 | chempirical lib | |
| Molar Refractivity | 31.6974 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 129.036068224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 129.19 g/mol. Edit any field — others recompute live.
