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

Systemtic Name: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(4-ethylphenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(2,3-dihydrobenzofuran-5-ylmethyl)-N-(4-ethylphenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(2,3-dihydrobenzofuran-5-ylmethyl)-N-(4-ethylphenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(4-ethylphenyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-(coumaran-5-ylmethyl)-N-(4-ethylphenyl)piperazin-4-ium-1-carbothioamide Formula: C22H28N3OS+ MolecularWeight: 382.54222

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

Isomeric SMILES

CCC1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

InChI

InChI=1S/C22H27N3OS/c1-2-17-3-6-20(7-4-17)23-22(27)25-12-10-24(11-13-25)16-18-5-8-21-19(15-18)9-14-26-21/h3-8,15H,2,9-14,16H2,1H3,(H,23,27)/p+1