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

Systemtic Name: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(2,3-dihydrobenzofuran-5-ylmethyl)-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(2,3-dihydrobenzofuran-5-ylmethyl)-N-(4-methoxyphenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-(coumaran-5-ylmethyl)-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide Formula: C21H26N3O2S+ MolecularWeight: 384.51504

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O2S/c1-25-19-5-3-18(4-6-19)22-21(27)24-11-9-23(10-12-24)15-16-2-7-20-17(14-16)8-13-26-20/h2-7,14H,8-13,15H2,1H3,(H,22,27)/p+1