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

Systemtic Name: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylsulfanylethyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(2,3-dihydrobenzofuran-5-ylmethyl)-N-(2-phenylsulfanylethyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(2,3-dihydrobenzofuran-5-ylmethyl)-N-[2-(phenylthio)ethyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylsulfanylethyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-(coumaran-5-ylmethyl)-N-[2-(phenylthio)ethyl]piperazin-4-ium-1-carbothioamide Formula: C22H28N3OS2+ MolecularWeight: 414.60722

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C(=S)NCCSC4=CC=CC=C4

Isomeric SMILES

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C(=S)NCCSC4=CC=CC=C4

InChI

InChI=1S/C22H27N3OS2/c27-22(23-9-15-28-20-4-2-1-3-5-20)25-12-10-24(11-13-25)17-18-6-7-21-19(16-18)8-14-26-21/h1-7,16H,8-15,17H2,(H,23,27)/p+1