(phenylmethyl) 2-[4-[(4-bromanyl-2-chloranyl-phenyl)carbamothioyl]-1,4-diazepan-1-yl]ethanoate

Systemtic Name: (phenylmethyl) 2-[4-[(4-bromanyl-2-chloranyl-phenyl)carbamothioyl]-1,4-diazepan-1-yl]ethanoate Openeye Name: benzyl 2-[4-[(4-bromo-2-chloro-phenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate CAS Name: 2-[4-[(4-bromo-2-chloroanilino)-sulfanylidenemethyl]-1,4-diazepan-1-yl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate Traditional Name: 2-[4-[(4-bromo-2-chloro-phenyl)thiocarbamoyl]-1,4-diazepan-1-yl]acetic acid benzyl ester Formula: C21H23BrClN3O2S MolecularWeight: 496.84822

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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)OCC3=CC=CC=C3

Isomeric SMILES

C1CN(CCN(C1)C(=S)NC2=C(C=C(C=C2)Br)Cl)CC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C21H23BrClN3O2S/c22-17-7-8-19(18(23)13-17)24-21(29)26-10-4-9-25(11-12-26)14-20(27)28-15-16-5-2-1-3-6-16/h1-3,5-8,13H,4,9-12,14-15H2,(H,24,29)