N-(2-chloranyl-5-nitro-phenyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbothioamide

Systemtic Name: N-(2-chloranyl-5-nitro-phenyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbothioamide Openeye Name: N-(2-chloro-5-nitro-phenyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbothioamide CAS Name: N-(2-chloro-5-nitrophenyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbothioamide IUPAC Name: N-(2-chloro-5-nitrophenyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbothioamide Traditional Name: 4-(4-chlorobenzyl)-N-(2-chloro-5-nitro-phenyl)-1,4-diazepane-1-carbothioamide Formula: C19H20Cl2N4O2S MolecularWeight: 439.3587

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=S)NC2=C(C=CC(=C2)[N+](=O)[O-])Cl)CC3=CC=C(C=C3)Cl

Isomeric SMILES

C1CN(CCN(C1)C(=S)NC2=C(C=CC(=C2)[N+](=O)[O-])Cl)CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C19H20Cl2N4O2S/c20-15-4-2-14(3-5-15)13-23-8-1-9-24(11-10-23)19(28)22-18-12-16(25(26)27)6-7-17(18)21/h2-7,12H,1,8-11,13H2,(H,22,28)