N-(4-chloranyl-2,5-dimethoxy-phenyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbothioamide

Systemtic Name: N-(4-chloranyl-2,5-dimethoxy-phenyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbothioamide Openeye Name: N-(4-chloro-2,5-dimethoxy-phenyl)-4-(2-pyridylmethyl)-1,4-diazepane-1-carbothioamide CAS Name: N-(4-chloro-2,5-dimethoxyphenyl)-4-(2-pyridinylmethyl)-1,4-diazepane-1-carbothioamide IUPAC Name: N-(4-chloro-2,5-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbothioamide Traditional Name: N-(4-chloro-2,5-dimethoxy-phenyl)-4-(2-pyridylmethyl)-1,4-diazepane-1-carbothioamide Formula: C20H25ClN4O2S MolecularWeight: 420.9561

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1NC(=S)N2CCCN(CC2)CC3=CC=CC=N3)OC)Cl

Isomeric SMILES

COC1=CC(=C(C=C1NC(=S)N2CCCN(CC2)CC3=CC=CC=N3)OC)Cl

InChI

InChI=1S/C20H25ClN4O2S/c1-26-18-13-17(19(27-2)12-16(18)21)23-20(28)25-9-5-8-24(10-11-25)14-15-6-3-4-7-22-15/h3-4,6-7,12-13H,5,8-11,14H2,1-2H3,(H,23,28)