N-(2-bromanyl-4-fluoranyl-phenyl)-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide

Systemtic Name: N-(2-bromanyl-4-fluoranyl-phenyl)-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide Openeye Name: N-(2-bromo-4-fluoro-phenyl)-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide CAS Name: N-(2-bromo-4-fluorophenyl)-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide IUPAC Name: N-(2-bromo-4-fluorophenyl)-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide Traditional Name: N-(2-bromo-4-fluoro-phenyl)-4-(4-mesylbenzyl)-1,4-diazepane-1-carbothioamide Formula: C20H23BrFN3O2S2 MolecularWeight: 500.447923

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=C(C=C1)CN2CCCN(CC2)C(=S)NC3=C(C=C(C=C3)F)Br

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)CN2CCCN(CC2)C(=S)NC3=C(C=C(C=C3)F)Br

InChI

InChI=1S/C20H23BrFN3O2S2/c1-29(26,27)17-6-3-15(4-7-17)14-24-9-2-10-25(12-11-24)20(28)23-19-8-5-16(22)13-18(19)21/h3-8,13H,2,9-12,14H2,1H3,(H,23,28)