5-[4-(tert-butyl)phenyl]-1,3,4-oxadiazole-2-thiol (CHEBI:228654)

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CHEBI:228654 - 5-[4-(tert-butyl)phenyl]-1,3,4-oxadiazole-2-thiol

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ChEBI ID	CHEBI:228654
ChEBI Name	5-[4-(tert-butyl)phenyl]-1,3,4-oxadiazole-2-thiol
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Submitter	MetaboLights
Downloads	Molfile

Formula	C12H14N2OS
Net Charge	0
Average Mass	234.324
Monoisotopic Mass	234.08268
SMILES	CC(C)(C)c1ccc(-c2nnc(=S)o2)cc1
InChI	InChI=1S/C12H14N2OS/c1-12(2,3)9-6-4-8(5-7-9)10-13-14-11(16)15-10/h4-7H,1-3H3,(H,14,16)
InChIKey	ATIYHEZPBLMRNI-UHFFFAOYSA-N

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)	urine (BTO:0001419)	MetaboLights (MTBLS8662)

ChEBI Ontology

Outgoing Relation(s)
	5-[4-(tert-butyl)phenyl]-1,3,4-oxadiazole-2-thiol (CHEBI:228654) is a alkylbenzene (CHEBI:38976)

IUPAC Name
5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazole-2-thione

Manual Xrefs	Databases
601376	ChemSpider