[4-[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)ethanoylamino]phenyl] thiocyanate

Systemtic Name: [4-[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)ethanoylamino]phenyl] thiocyanate Openeye Name: [4-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]phenyl] thiocyanate CAS Name: thiocyanic acid [4-[[2-(1H-benzimidazol-3-ium-2-ylthio)-1-oxoethyl]amino]phenyl] ester IUPAC Name: [4-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]phenyl] thiocyanate Traditional Name: thiocyanic acid [4-[[2-(1H-benzimidazol-3-ium-2-ylthio)acetyl]amino]phenyl] ester Formula: C16H13N4OS2+ MolecularWeight: 341.43062

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)NC(=[NH+]2)SCC(=O)NC3=CC=C(C=C3)SC#N

Isomeric SMILES

C1=CC=C2C(=C1)NC(=[NH+]2)SCC(=O)NC3=CC=C(C=C3)SC#N

InChI

InChI=1S/C16H12N4OS2/c17-10-23-12-7-5-11(6-8-12)18-15(21)9-22-16-19-13-3-1-2-4-14(13)20-16/h1-8H,9H2,(H,18,21)(H,19,20)/p+1