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

Systemtic Name: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide Openeye Name: 4-(2,3-dihydrobenzofuran-5-ylmethyl)-N-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide CAS Name: 4-(2,3-dihydrobenzofuran-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide Traditional Name: 4-(coumaran-5-ylmethyl)-N-(4-fluorobenzyl)piperazin-4-ium-1-carbothioamide Formula: C21H25FN3OS+ MolecularWeight: 386.506103

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C(=S)NCC4=CC=C(C=C4)F

Isomeric SMILES

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C(=S)NCC4=CC=C(C=C4)F

InChI

InChI=1S/C21H24FN3OS/c22-19-4-1-16(2-5-19)14-23-21(27)25-10-8-24(9-11-25)15-17-3-6-20-18(13-17)7-12-26-20/h1-6,13H,7-12,14-15H2,(H,23,27)/p+1