4-Pyridinethioamide - CAS 2196-13-6

Catalog:	BB017226
Product Name:	4-Pyridinethioamide
CAS:	2196-13-6
Synonyms:	pyridine-4-carbothioamide
Application:	Thioisonicotinamide is an impurity of Ethionamide (E890420) with tuberculostatic activity.

Technical Data

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Computed Properties

IUPAC Name:	pyridine-4-carbothioamide
Description:	An derivative of Ethionamide. Ethionamide is an antibiotic used in the treatment of tuberculosis.
Molecular Weight:	138.19
Molecular Formula:	C6H6N2S
Canonical SMILES:	C1=CN=CC=C1C(=S)N
InChI:	InChI=1S/C6H6N2S/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)
InChI Key:	KPIIGXWUNXGGCP-UHFFFAOYSA-N
Boiling Point:	278.9 °C at 760 mmHg
Purity:	> 95 %
Density:	1.265 g/cm³
Appearance:	Solid powder
MDL:	MFCD00006437
LogP:	1.41610

Publication Number	Title	Priority Date
WO-2021087408-A1	Otic formulations for drug-induced ototoxicity	20191030
WO-2020165321-A1	Herbicidal compounds	20190215
CN-113423274-A	Herbicidal compounds	20190215
WO-2020161163-A1	Herbicidal compounds	20190206
WO-2020018997-A1	3,4-thiazolo steroids and methods of making and using the same	20180720

PMID	Publication Date	Title	Journal
11823459	20020412	The antituberculosis drug ethionamide is activated by a flavoprotein monooxygenase	The Journal of biological chemistry
4234663	19661101	[Chemical studies the mechanism of action of isoniazid]	Arzneimittel-Forschung

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Related Functional Groups

Pyridines

[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[14993-80-7]
2-(6-Methylpyridin-2-yl)acetonitrile
[1018125-51-3]
2-(6-Ethyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid
[942206-23-7]
2,5-Dichloro-3-iodopyridine
[1261365-99-4]
2,5-Dichloro-6-(hydroxymethyl)pyridin-3-ol
[4926-28-7]
2-Bromo-4-methylpyridine

Sulfur Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[1866059-82-6]
1,1,2,2-Tetrafluoro-3-methylsulfonylpropane
[104496-91-5]
2-(Pyridin-2-ylthio)acetohydrazide
[72799-34-9]
3-(2-Ethoxyphenyl)-2-Thioxoimidazolidin-4-One
[832739-73-8]
4-(3,5-Dichlorophenyl)pyrimidine-2-thiol
[1005651-99-9]
5-[(5-Methyl-1H-pyrazol-1-yl)methyl]-4-(tetrahydrofuran-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

GHS Hazard Statement:	H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	108
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	138.02516937
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	138.02516937
Rotatable Bond Count:	1
Topological Polar Surface Area:	71 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3