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

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

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C(=S)NCCC4=CC=CC=C4

Isomeric SMILES

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C(=S)NCCC4=CC=CC=C4

InChI

InChI=1S/C22H27N3OS/c27-22(23-10-8-18-4-2-1-3-5-18)25-13-11-24(12-14-25)17-19-6-7-21-20(16-19)9-15-26-21/h1-7,16H,8-15,17H2,(H,23,27)/p+1