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Ethionamide
CAS: 536-33-4 | C8H10N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
536-33-4
Molecular Formula:
C8H10N2S
Molecular Weight:
166.24900000000002 g/mol
Names and Synonyms:
Ethionamide
4-Pyridinecarbothioamide, 2-ethyl-
Isonicotinamide, 2-ethylthio-
Isonicotinimidic acid, 2-ethylthio-
2-Ethyl-4-pyridinecarbothioamide
1314TH
Bayer 5312
F.I. 58-30
Amidazine
Ethina
Ethionamide
Ethioniamide
2-Ethylisonicotinic acid thioamide
Ethylisothiamide
α-Ethylisothionicotinamide
2-Ethyl-4-thiocarbamoylpyridine
2-Ethylthioisonicotinamide
Ethyonomide
Etionizine
Iridozin
Thianid
Thianide
Trecator
Trescatyl
2-Ethylisothionicotinamide
α-Ethylthioisonicotinamide
Iridocin
Iridocin Bayer
Etionamid
Trekator
Etioniamid
Etionizin
Tianid
2-Ethylisonicotinothioamide
Etimid
Etionid
Nizotin
Tiomid
Sertinon
Teberus
Thiodine
Trecator SC
NSC 255115
2-Ethylpyridine-4-thiocarboxamide
Identifiers:
SMILES:
CCc1cc(C(=N)S)ccn1
InChI:
InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)
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 | 166.25 g/mol | Legacy Database |
| cas-canonical-smile | S=C(N)C=1C=CN=C(C1)CC None | Legacy Database |
| cas-inchi | InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11) None | Legacy Database |
| cas-inchi-key | InChIKey=AEOCXXJPGCBFJA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 163 °C None | Legacy Database |
| cas-name | Ethionamide None | Legacy Database |
| LogP | 1.8991699999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 166.24900000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 166.05646932 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 36.74 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 49.42970000000002 | RDKit |
