Ethionamide

CAS: 536-33-4 · C8H10N2S

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 536-33-4
Molecular Formula: C8H10N2S
Molecular Mass: 166.25 g/mol

Identifiers

CAS Registry Number

536-33-4

SMILES

CCc1cc(C(=N)S)ccn1

InChI Key

AEOCXXJPGCBFJA-UHFFFAOYSA-N

InChI

InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)

Names and Synonyms

Ethionamide Synonym
4-Pyridinecarbothioamide, 2-ethyl- Synonym
Isonicotinamide, 2-ethylthio- Synonym
Isonicotinimidic acid, 2-ethylthio- Synonym
2-Ethyl-4-pyridinecarbothioamide Synonym
1314TH Synonym
Bayer 5312 Synonym
F.I. 58-30 Synonym
Amidazine Synonym
Ethina Synonym
Ethionamide Synonym
Ethioniamide Synonym
2-Ethylisonicotinic acid thioamide Synonym
Ethylisothiamide Synonym
α-Ethylisothionicotinamide Synonym
2-Ethyl-4-thiocarbamoylpyridine Synonym
2-Ethylthioisonicotinamide Synonym
Ethyonomide Synonym
Etionizine Synonym
Iridozin Synonym
Thianid Synonym
Thianide Synonym
Trecator Synonym
Trescatyl Synonym
2-Ethylisothionicotinamide Synonym
α-Ethylthioisonicotinamide Synonym
Iridocin Synonym
Iridocin Bayer Synonym
Etionamid Synonym
Trekator Synonym
Etioniamid Synonym
Etionizin Synonym
Tianid Synonym
2-Ethylisonicotinothioamide Synonym
Etimid Synonym
Etionid Synonym
Nizotin Synonym
Tiomid Synonym
Sertinon Synonym
Teberus Synonym
Thiodine Synonym
Trecator SC Synonym
NSC 255115 Synonym
2-Ethylpyridine-4-thiocarboxamide Synonym

All Properties

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	166.25 g/mol	CAS Common Chemistry
	166.24900000000002 g/mol	RDKit
	166.249 g/mol	RDKit
	166.242 g/mol	chempirical lib
Canonical SMILES	S=C(N)C=1C=CN=C(C1)CC	CAS Common Chemistry
InChI	InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)	CAS Common Chemistry
InChI Key	InChIKey=AEOCXXJPGCBFJA-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	163 °C	CAS Common Chemistry
Name	Ethionamide	CAS Common Chemistry
Heavy Atom Count	11	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	36.74 Å²	RDKit
LogP	1.8991699999999996	RDKit
	1.8992	RDKit
Molar Refractivity	49.42970000000002 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.25	RDKit
Exact Mass	166.05646932 g/mol	RDKit

Spectral Data

NMR, IR, and Mass spectral data

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.

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MW = 166.25 g/mol. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol)

Related molecules

Other compounds with formula C8H10N2S.

N-Methyl-N′-Phenylthiourea CAS 2724-69-8 N-Methyl-N-Phenylthiourea CAS 4104-75-0 O-Tolylthiourea CAS 614-78-8 (3-Methylphenyl)Thiourea CAS 621-40-9 N-(Phenylmethyl)Thiourea CAS 621-83-0 (4-Methylphenyl)Thiourea CAS 622-52-6