5,5-dimethyl-3-[2-[4-(phenylcarbamothioyl)piperazin-1-ium-1-yl]ethylimino]cyclohexen-1-olate

Systemtic Name: 5,5-dimethyl-3-[2-[4-(phenylcarbamothioyl)piperazin-1-ium-1-yl]ethylimino]cyclohexen-1-olate Openeye Name: 5,5-dimethyl-3-[2-[4-(phenylcarbamothioyl)piperazin-1-ium-1-yl]ethylimino]cyclohexen-1-olate CAS Name: 3-[2-[4-[anilino(sulfanylidene)methyl]-1-piperazin-1-iumyl]ethylimino]-5,5-dimethyl-1-cyclohexenolate IUPAC Name: 5,5-dimethyl-3-[2-[4-(phenylcarbamothioyl)piperazin-1-ium-1-yl]ethylimino]cyclohexen-1-olate Traditional Name: 5,5-dimethyl-3-[2-[4-(phenylthiocarbamoyl)piperazin-1-ium-1-yl]ethylimino]cyclohexen-1-olate Formula: C21H30N4OS MolecularWeight: 386.5541

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(=CC(=NCC[NH+]2CCN(CC2)C(=S)NC3=CC=CC=C3)C1)[O-])C

Isomeric SMILES

CC1(CC(=CC(=NCC[NH+]2CCN(CC2)C(=S)NC3=CC=CC=C3)C1)[O-])C

InChI

InChI=1S/C21H30N4OS/c1-21(2)15-18(14-19(26)16-21)22-8-9-24-10-12-25(13-11-24)20(27)23-17-6-4-3-5-7-17/h3-7,14,26H,8-13,15-16H2,1-2H3,(H,23,27)