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

Systemtic Name: ethyl 4-[[4-(diphenylmethyl)piperazin-4-ium-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 4-[(4-benzhydrylpiperazin-4-ium-1-carbothioyl)amino]benzoate CAS Name: 4-[[[4-(diphenylmethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[(4-benzhydrylpiperazin-4-ium-1-carbothioyl)amino]benzoate Traditional Name: 4-[(4-benzhydrylpiperazin-4-ium-1-carbothioyl)amino]benzoic acid ethyl ester Formula: C27H30N3O2S+ MolecularWeight: 460.611

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H29N3O2S/c1-2-32-26(31)23-13-15-24(16-14-23)28-27(33)30-19-17-29(18-20-30)25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,25H,2,17-20H2,1H3,(H,28,33)/p+1