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CHEBI:228628 - 2-{[4-(tert-butyl)benzyl]thio}-4-methylquinoline-3-carbonitrile

ChEBI IDCHEBI:228628
ChEBI Name2-{[4-(tert-butyl)benzyl]thio}-4-methylquinoline-3-carbonitrile
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H22N2S
Net Charge0
Average Mass346.499
Monoisotopic Mass346.15037
SMILESCc1c(C#N)c(SCc2ccc(C(C)(C)C)cc2)nc2ccccc12
InChIInChI=1S/C22H22N2S/c1-15-18-7-5-6-8-20(18)24-21(19(15)13-23)25-14-16-9-11-17(12-10-16)22(2,3)4/h5-12H,14H2,1-4H3
InChIKeyRLJYDROYTAUWGK-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) MetaboLights (MTBLS8662)
ChEBI Ontology
Outgoing Relation(s)
2-{[4-(tert-butyl)benzyl]thio}-4-methylquinoline-3-carbonitrile (CHEBI:228628) is a quinolines (CHEBI:26513)
IUPAC Name 
2-[(4-tert-butylphenyl)methylsulanyl]-4-methylquinoline-3-carbonitrile
Manual XrefsDatabases
2028480ChemSpider