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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4)F

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4)F

InChI

InChI=1S/C21H24FN3OS/c1-15-2-4-18(13-19(15)22)23-21(27)25-9-7-24(8-10-25)14-16-3-5-20-17(12-16)6-11-26-20/h2-5,12-13H,6-11,14H2,1H3,(H,23,27)/p+1