methyl 5-[[4-[(4-bromanyl-2-chloranyl-phenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

Systemtic Name: methyl 5-[[4-[(4-bromanyl-2-chloranyl-phenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Openeye Name: methyl 5-[[4-[(4-bromo-2-chloro-phenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate CAS Name: 5-[[4-[(4-bromo-2-chloroanilino)-sulfanylidenemethyl]-1,4-diazepan-1-yl]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Traditional Name: 5-[[4-[(4-bromo-2-chloro-phenyl)thiocarbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid methyl ester Formula: C19H21BrClN3O3S MolecularWeight: 486.81034

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=S)NC3=C(C=C(C=C3)Br)Cl

Isomeric SMILES

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=S)NC3=C(C=C(C=C3)Br)Cl

InChI

InChI=1S/C19H21BrClN3O3S/c1-26-18(25)17-6-4-14(27-17)12-23-7-2-8-24(10-9-23)19(28)22-16-5-3-13(20)11-15(16)21/h3-6,11H,2,7-10,12H2,1H3,(H,22,28)