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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1NC(=S)N2CCCN(CC2)CC3=CC=NC=C3)OC)Cl

Isomeric SMILES

COC1=CC(=C(C=C1NC(=S)N2CCCN(CC2)CC3=CC=NC=C3)OC)Cl

InChI

InChI=1S/C20H25ClN4O2S/c1-26-18-13-17(19(27-2)12-16(18)21)23-20(28)25-9-3-8-24(10-11-25)14-15-4-6-22-7-5-15/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,23,28)