4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide Openeye Name: 4-(2,3-dihydrobenzofuran-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide CAS Name: 4-(2,3-dihydrobenzofuran-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide Traditional Name: 4-(coumaran-5-ylmethyl)-N-p-anisyl-piperazin-4-ium-1-carbothioamide Formula: C22H28N3O2S+ MolecularWeight: 398.54162

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)CNC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

Isomeric SMILES

COC1=CC=C(C=C1)CNC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

InChI

InChI=1S/C22H27N3O2S/c1-26-20-5-2-17(3-6-20)15-23-22(28)25-11-9-24(10-12-25)16-18-4-7-21-19(14-18)8-13-27-21/h2-7,14H,8-13,15-16H2,1H3,(H,23,28)/p+1