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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 Weight:
129.188 g/mol
Names and Synonyms:
2-Amino-5-Ethyl-1,3,4-Thiadiazole
1,3,4-Thiadiazol-2-amine, 5-ethyl-
1,3,4-Thiadiazole, 2-amino-5-ethyl-
5-Ethyl-1,3,4-thiadiazol-2-amine
2-Amino-5-ethyl-1,3,4-thiadiazole
2-Ethyl-5-amino-1,3,4-thiadiazole
5-Ethyl-2-amino-1,3,4-thiadiazole
5-Amino-2-ethyl-1,3,4-thiadiazole
NSC 75711
(5-Ethyl-1,3,4-thiadiazol-2-yl)amine
Identifiers:
SMILES:
CCc1n[nH]c(=N)s1
InChI:
InChI=1S/C4H7N3S/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 129.19 g/mol | Legacy Database |
| cas-canonical-smile | N=1N=C(SC1N)CC None | Legacy Database |
| cas-inchi | InChI=1S/C4H7N3S/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7) None | Legacy Database |
| cas-inchi-key | InChIKey=QXTRPGAMVIONMK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 188-193 °C None | Legacy Database |
| cas-name | 2-Amino-5-ethyl-1,3,4-thiadiazole None | Legacy Database |
| LogP | 0.5130699999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.188 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.036068224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.6974 | RDKit |
