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

Systemtic Name: 4-[[4-(phenylmethyl)piperazin-4-ium-1-yl]carbothioylamino]benzoate Openeye Name: 4-[(4-benzylpiperazin-4-ium-1-carbothioyl)amino]benzoate CAS Name: 4-[[[4-(phenylmethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]benzoate IUPAC Name: 4-[(4-benzylpiperazin-4-ium-1-carbothioyl)amino]benzoate Traditional Name: 4-[(4-benzylpiperazin-4-ium-1-carbothioyl)amino]benzoate Formula: C19H21N3O2S MolecularWeight: 355.45394

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=S)NC3=CC=C(C=C3)C(=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=S)NC3=CC=C(C=C3)C(=O)[O-]

InChI

InChI=1S/C19H21N3O2S/c23-18(24)16-6-8-17(9-7-16)20-19(25)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,25)(H,23,24)