2-[4-[(4-bromanyl-2-chloranyl-phenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenethyl-ethanamide

Systemtic Name: 2-[4-[(4-bromanyl-2-chloranyl-phenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenethyl-ethanamide Openeye Name: 2-[4-[(4-bromo-2-chloro-phenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenethyl-acetamide CAS Name: 2-[4-[(4-bromo-2-chloroanilino)-sulfanylidenemethyl]-1,4-diazepan-1-yl]-N-phenethylacetamide IUPAC Name: 2-[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenethylacetamide Traditional Name: 2-[4-[(4-bromo-2-chloro-phenyl)thiocarbamoyl]-1,4-diazepan-1-yl]-N-phenethyl-acetamide Formula: C22H26BrClN4OS MolecularWeight: 509.89004

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=S)NC2=C(C=C(C=C2)Br)Cl)CC(=O)NCCC3=CC=CC=C3

Isomeric SMILES

C1CN(CCN(C1)C(=S)NC2=C(C=C(C=C2)Br)Cl)CC(=O)NCCC3=CC=CC=C3

InChI

InChI=1S/C22H26BrClN4OS/c23-18-7-8-20(19(24)15-18)26-22(30)28-12-4-11-27(13-14-28)16-21(29)25-10-9-17-5-2-1-3-6-17/h1-3,5-8,15H,4,9-14,16H2,(H,25,29)(H,26,30)