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

Systemtic Name: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(2,3-dihydrobenzofuran-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(2,3-dihydrobenzofuran-5-ylmethyl)-N-(4-fluorophenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-(coumaran-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carbothioamide Formula: C20H23FN3OS+ MolecularWeight: 372.479523

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C(=S)NC4=CC=C(C=C4)F

Isomeric SMILES

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C(=S)NC4=CC=C(C=C4)F

InChI

InChI=1S/C20H22FN3OS/c21-17-2-4-18(5-3-17)22-20(26)24-10-8-23(9-11-24)14-15-1-6-19-16(13-15)7-12-25-19/h1-6,13H,7-12,14H2,(H,22,26)/p+1