N-(5-chloranyl-2-methoxy-phenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carbothioamide

Systemtic Name: N-(5-chloranyl-2-methoxy-phenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carbothioamide Openeye Name: N-(5-chloro-2-methoxy-phenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carbothioamide CAS Name: N-(5-chloro-2-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carbothioamide IUPAC Name: N-(5-chloro-2-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carbothioamide Traditional Name: N-(5-chloro-2-methoxy-phenyl)-4-(4-fluorobenzyl)-1,4-diazepan-4-ium-1-carbothioamide Formula: C20H24ClFN3OS+ MolecularWeight: 408.940463

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)Cl)NC(=S)N2CCC[NH+](CC2)CC3=CC=C(C=C3)F

Isomeric SMILES

COC1=C(C=C(C=C1)Cl)NC(=S)N2CCC[NH+](CC2)CC3=CC=C(C=C3)F

InChI

InChI=1S/C20H23ClFN3OS/c1-26-19-8-5-16(21)13-18(19)23-20(27)25-10-2-9-24(11-12-25)14-15-3-6-17(22)7-4-15/h3-8,13H,2,9-12,14H2,1H3,(H,23,27)/p+1