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CHEBI:145865 - bencarbazone

ChEBI IDCHEBI:145865
ChEBI Namebencarbazone
Stars
DefinitionA thiocarboxamide that is benzenecarbothioamide substituted by a fluoro, 4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl, and (ethanesulfonyl)nitrilo groups at positions 3,4 and 6, respectively. It is a herbicide used for the post-emergent control of broad-leaved weeds in corn, cereals, and sugar cane.
Last Modified23 January 2020
SubmitterAdnan
DownloadsMolfile
FormulaC13H13F4N5O3S2
Net Charge0
Average Mass427.405
Monoisotopic Mass427.03959
SMILESCCS(=O)(=O)Nc1cc(-n2nc(C(F)(F)F)n(C)c2=O)c(F)cc1C(N)=S
InChIInChI=1S/C13H13F4N5O3S2/c1-3-27(24,25)20-8-5-9(7(14)4-6(8)10(18)26)22-12(23)21(2)11(19-22)13(15,16)17/h4-5,20H,3H2,1-2H3,(H2,18,26)
InChIKeyLVKBXDHACCFCTA-UHFFFAOYSA-N
Roles Classification
Biological Role:
EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor  An EC 1.3.3.* (oxidoreductase acting on donor CH-CH group with oxygen as acceptor) inhibitor that interferes with the action of protoporphyrinogen oxidase (EC 1.3.3.4).
Applications:
agrochemical  An agrochemical is a substance that is used in agriculture or horticulture.
herbicide  A substance used to destroy plant pests.
ChEBI Ontology
Outgoing Relation(s)
bencarbazone (CHEBI:145865) has role agrochemical (CHEBI:33286)
bencarbazone (CHEBI:145865) has role EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor (CHEBI:73192)
bencarbazone (CHEBI:145865) has role herbicide (CHEBI:24527)
bencarbazone (CHEBI:145865) is a monofluorobenzenes (CHEBI:83575)
bencarbazone (CHEBI:145865) is a sulfonamide (CHEBI:35358)
bencarbazone (CHEBI:145865) is a thiocarboxamide (CHEBI:47956)
bencarbazone (CHEBI:145865) is a triazoles (CHEBI:35727)
IUPAC Name 
2-[(ethylsulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzenecarbothioamide
Synonyms  Source
2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamideIUPAC
HWH 4991PPDB
HWH-4991ChEBI
TM 435ChEBI
TM-435PPDB
4-[4,5-dihydro-4-methyl-5-oxo-3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]-2-[(ethylsulfonyl)amino]-5-fluorobenzenecarbothioamideAlan Wood's Pesticides
Brand Name  Source
MidasChEBI
Manual XrefsDatabases
bencarbazoneAlan Wood's Pesticides
1697PPDB
WO9733876Patent
US6451736Patent
Registry NumbersSources
Reaxys:14343224Reaxys
CAS:173980-17-1ChemIDplus