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

Systemtic Name: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(3-methylphenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(2,3-dihydrobenzofuran-5-ylmethyl)-N-(m-tolyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(2,3-dihydrobenzofuran-5-ylmethyl)-N-(3-methylphenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(3-methylphenyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-(coumaran-5-ylmethyl)-N-(m-tolyl)piperazin-4-ium-1-carbothioamide Formula: C21H26N3OS+ MolecularWeight: 368.51564

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

Isomeric SMILES

CC1=CC(=CC=C1)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

InChI

InChI=1S/C21H25N3OS/c1-16-3-2-4-19(13-16)22-21(26)24-10-8-23(9-11-24)15-17-5-6-20-18(14-17)7-12-25-20/h2-6,13-14H,7-12,15H2,1H3,(H,22,26)/p+1