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CHEBI:121903 - thiocyanic acid [3-methoxy-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4-pyrazolylidene]methylamino]phenyl] ester

Default Structure
ChEBI IDCHEBI:121903
ChEBI Namethiocyanic acid [3-methoxy-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4-pyrazolylidene]methylamino]phenyl] ester
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DownloadsMolfile
FormulaC20H18N4O2S
Net Charge0
Average Mass378.457
Monoisotopic Mass378.11505
SMILESCOc1cc(SC#N)ccc1NC=C1C(=O)N(c2ccc(C)cc2)N=C1C
InChIInChI=1S/C20H18N4O2S/c1-13-4-6-15(7-5-13)24-20(25)17(14(2)23-24)11-22-18-9-8-16(27-12-21)10-19(18)26-3/h4-11,22H,1-3H3
InChIKeyYKFINYHQBZIUEB-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
thiocyanic acid [3-methoxy-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4-pyrazolylidene]methylamino]phenyl] ester (CHEBI:121903) is a aromatic ether (CHEBI:35618)
thiocyanic acid [3-methoxy-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4-pyrazolylidene]methylamino]phenyl] ester (CHEBI:121903) is a substituted aniline (CHEBI:48975)
Manual XrefsDatabases
LSM-33346LINCS