4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]carbothioyl-2-methoxy-phenolate

Systemtic Name: 4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]carbothioyl-2-methoxy-phenolate Openeye Name: 4-[4-(2-cyanoethyl)piperazin-4-ium-1-carbothioyl]-2-methoxy-phenolate CAS Name: 4-[[4-(2-cyanoethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]-2-methoxyphenolate IUPAC Name: 4-[4-(2-cyanoethyl)piperazin-4-ium-1-carbothioyl]-2-methoxyphenolate Traditional Name: 4-[4-(2-cyanoethyl)piperazin-4-ium-1-carbothioyl]-2-methoxy-phenolate Formula: C15H19N3O2S MolecularWeight: 305.39526

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C(=S)N2CC[NH+](CC2)CCC#N)[O-]

Isomeric SMILES

COC1=C(C=CC(=C1)C(=S)N2CC[NH+](CC2)CCC#N)[O-]

InChI

InChI=1S/C15H19N3O2S/c1-20-14-11-12(3-4-13(14)19)15(21)18-9-7-17(8-10-18)6-2-5-16/h3-4,11,19H,2,6-10H2,1H3