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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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