MetaCyc Compound: buthiobate

Synonyms: butyl p-tert-butylbenzyl 3-pyridylimidodithiocarbonate, butyl 4-tert-butylbenzyl N-(3-pyridyl)dithiocarbonimidate

Chemical Formula: C21H28N2S2

Molecular Weight: 372.59 Daltons

Monoisotopic Molecular Weight: 372.1693902892 Daltons

buthiobate compound structure


InChI: InChI=1S/C21H28N2S2/c1-5-6-14-24-20(23-19-8-7-13-22-15-19)25-16-17-9-11-18(12-10-17)21(2,3)4/h7-13,15H,5-6,14,16H2,1-4H3/b23-20+


Unification Links: ChEBI:82072, ChemSpider:36552, KEGG:C18930, PubChem:39978

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 382.34137Inferred by computational analysis [Latendresse13]

Enzymes inhibited by buthiobate, sorted by the type of inhibition, are:

Inhibitor (Mechanism unknown) of: lanosterol 14a-demethylase [Aoyama83]


Aoyama83: Aoyama Y, Yoshida Y, Hata S, Nishino T, Katsuki H (1983). "Buthiobate: a potent inhibitor for yeast cytochrome P-450 catalyzing 14 alpha-demethylation of lanosterol." Biochem Biophys Res Commun 115(2);642-7. PMID: 6414474

Latendresse13: Latendresse M. (2013). "Computing Gibbs Free Energy of Compounds and Reactions in MetaCyc."

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Please cite the following article in publications resulting from the use of MetaCyc: Caspi et al, Nucleic Acids Research 42:D459-D471 2014
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