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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.

External Resources

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

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