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

Systemtic Name: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(3-methylsulfanylpropyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(2,3-dihydrobenzofuran-5-ylmethyl)-N-(3-methylsulfanylpropyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(2,3-dihydrobenzofuran-5-ylmethyl)-N-[3-(methylthio)propyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(3-methylsulfanylpropyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-(coumaran-5-ylmethyl)-N-[3-(methylthio)propyl]piperazin-4-ium-1-carbothioamide Formula: C18H28N3OS2+ MolecularWeight: 366.56442

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H27N3OS2/c1-24-12-2-6-19-18(23)21-9-7-20(8-10-21)14-15-3-4-17-16(13-15)5-11-22-17/h3-4,13H,2,5-12,14H2,1H3,(H,19,23)/p+1