4-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-1,4-diazepan-4-ium-1-carbothioamide

Systemtic Name: 4-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-1,4-diazepan-4-ium-1-carbothioamide Openeye Name: 4-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-1,4-diazepan-4-ium-1-carbothioamide CAS Name: 4-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-1,4-diazepan-4-ium-1-carbothioamide IUPAC Name: 4-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-1,4-diazepan-4-ium-1-carbothioamide Traditional Name: 4-(4-fluorobenzyl)-N-(2-methoxyphenyl)-1,4-diazepan-4-ium-1-carbothioamide Formula: C20H25FN3OS+ MolecularWeight: 374.495403

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1NC(=S)N2CCC[NH+](CC2)CC3=CC=C(C=C3)F

Isomeric SMILES

COC1=CC=CC=C1NC(=S)N2CCC[NH+](CC2)CC3=CC=C(C=C3)F

InChI

InChI=1S/C20H24FN3OS/c1-25-19-6-3-2-5-18(19)22-20(26)24-12-4-11-23(13-14-24)15-16-7-9-17(21)10-8-16/h2-3,5-10H,4,11-15H2,1H3,(H,22,26)/p+1