4-(pyridin-4-ylmethyl)-N-(2,4,5-trimethylphenyl)-1,4-diazepane-1-carbothioamide

Systemtic Name: 4-(pyridin-4-ylmethyl)-N-(2,4,5-trimethylphenyl)-1,4-diazepane-1-carbothioamide Openeye Name: 4-(4-pyridylmethyl)-N-(2,4,5-trimethylphenyl)-1,4-diazepane-1-carbothioamide CAS Name: 4-(pyridin-4-ylmethyl)-N-(2,4,5-trimethylphenyl)-1,4-diazepane-1-carbothioamide IUPAC Name: 4-(pyridin-4-ylmethyl)-N-(2,4,5-trimethylphenyl)-1,4-diazepane-1-carbothioamide Traditional Name: 4-(4-pyridylmethyl)-N-(2,4,5-trimethylphenyl)-1,4-diazepane-1-carbothioamide Formula: C21H28N4S MolecularWeight: 368.53882

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C)NC(=S)N2CCCN(CC2)CC3=CC=NC=C3)C

Isomeric SMILES

CC1=CC(=C(C=C1C)NC(=S)N2CCCN(CC2)CC3=CC=NC=C3)C

InChI

InChI=1S/C21H28N4S/c1-16-13-18(3)20(14-17(16)2)23-21(26)25-10-4-9-24(11-12-25)15-19-5-7-22-8-6-19/h5-8,13-14H,4,9-12,15H2,1-3H3,(H,23,26)