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

Systemtic Name: N-butyl-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-carbothioamide Openeye Name: N-butyl-4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-carbothioamide CAS Name: N-butyl-4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: N-butyl-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-carbothioamide Traditional Name: N-butyl-4-(coumaran-5-ylmethyl)piperazin-4-ium-1-carbothioamide Formula: C18H28N3OS+ MolecularWeight: 334.49942

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=S)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCC3

Isomeric SMILES

CCCCNC(=S)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCC3

InChI

InChI=1S/C18H27N3OS/c1-2-3-7-19-18(23)21-10-8-20(9-11-21)14-15-4-5-17-16(13-15)6-12-22-17/h4-5,13H,2-3,6-12,14H2,1H3,(H,19,23)/p+1