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

Systemtic Name: ethyl 4-[[4-(phenylmethyl)piperazin-4-ium-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 4-[(4-benzylpiperazin-4-ium-1-carbothioyl)amino]benzoate CAS Name: 4-[[[4-(phenylmethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[(4-benzylpiperazin-4-ium-1-carbothioyl)amino]benzoate Traditional Name: 4-[(4-benzylpiperazin-4-ium-1-carbothioyl)amino]benzoic acid ethyl ester Formula: C21H26N3O2S+ MolecularWeight: 384.51504

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C21H25N3O2S/c1-2-26-20(25)18-8-10-19(11-9-18)22-21(27)24-14-12-23(13-15-24)16-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H,22,27)/p+1