N-Acetyl-S-(N-allylthiocarbamoyl)cysteine (CHEBI:176439)

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CHEBI:176439 - N-Acetyl-S-(N-allylthiocarbamoyl)cysteine

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ChEBI ID	CHEBI:176439
ChEBI Name	N-Acetyl-S-(N-allylthiocarbamoyl)cysteine
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C9H14N2O3S2
Net Charge	0
Average Mass	262.356
Monoisotopic Mass	262.04458
SMILES	C=CCNC(=S)SC[C@H](NC(C)=O)C(=O)O
InChI	InChI=1S/C9H14N2O3S2/c1-3-4-10-9(15)16-5-7(8(13)14)11-6(2)12/h3,7H,1,4-5H2,2H3,(H,10,15)(H,11,12)(H,13,14)/t7-/m0/s1
InChIKey	DJFUZUUKZXAXBZ-ZETCQYMHSA-N

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)	urine (BTO:0001419)	MetaboLights (MTBLS2295)

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	N-Acetyl-S-(N-allylthiocarbamoyl)cysteine (CHEBI:176439) is a N-acyl-L-amino acid (CHEBI:21644)

IUPAC Name
(2R)-2-acetamido-3-(prop-2-enylcarbamothioylsulanyl)propanoic acid

Manual Xrefs	Databases
20132358	ChemSpider

Registry Numbers	Sources
CAS:87321-45-7	ChemIDplus