[3,5-dimethyl-4-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoylamino]phenyl] thiocyanate

Systemtic Name: [3,5-dimethyl-4-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoylamino]phenyl] thiocyanate Openeye Name: [3,5-dimethyl-4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]phenyl] thiocyanate CAS Name: thiocyanic acid [3,5-dimethyl-4-[[2-[(1-oxido-2-pyridin-1-iumyl)thio]-1-oxoethyl]amino]phenyl] ester IUPAC Name: [3,5-dimethyl-4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]phenyl] thiocyanate Traditional Name: thiocyanic acid [3,5-dimethyl-4-[[2-[(1-oxidopyridin-1-ium-2-yl)thio]acetyl]amino]phenyl] ester Formula: C16H15N3O2S2 MolecularWeight: 345.4392

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)CSC2=CC=CC=[N+]2[O-])C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)CSC2=CC=CC=[N+]2[O-])C)SC#N

InChI

InChI=1S/C16H15N3O2S2/c1-11-7-13(23-10-17)8-12(2)16(11)18-14(20)9-22-15-5-3-4-6-19(15)21/h3-8H,9H2,1-2H3,(H,18,20)