ethyl 4-[[4-(1-adamantyl)piperazin-4-ium-1-yl]carbothioylamino]benzoate

Systemtic Name: ethyl 4-[[4-(1-adamantyl)piperazin-4-ium-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 4-[[4-(1-adamantyl)piperazin-4-ium-1-carbothioyl]amino]benzoate CAS Name: 4-[[[4-(1-adamantyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[4-(1-adamantyl)piperazin-4-ium-1-carbothioyl]amino]benzoate Traditional Name: 4-[[4-(1-adamantyl)piperazin-4-ium-1-carbothioyl]amino]benzoic acid ethyl ester Formula: C24H34N3O2S+ MolecularWeight: 428.61066

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C24H33N3O2S/c1-2-29-22(28)20-3-5-21(6-4-20)25-23(30)26-7-9-27(10-8-26)24-14-17-11-18(15-24)13-19(12-17)16-24/h3-6,17-19H,2,7-16H2,1H3,(H,25,30)/p+1