4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(2,3-dihydrobenzofuran-5-ylmethyl)-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(2,3-dihydrobenzofuran-5-ylmethyl)-N-(4-nitrophenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-(coumaran-5-ylmethyl)-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide Formula: C20H23N4O3S+ MolecularWeight: 399.48662

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C(=S)NC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C(=S)NC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C20H22N4O3S/c25-24(26)18-4-2-17(3-5-18)21-20(28)23-10-8-22(9-11-23)14-15-1-6-19-16(13-15)7-12-27-19/h1-6,13H,7-12,14H2,(H,21,28)/p+1