4-(pyridin-3-ylmethyl)-N-(2,4,5-trimethylphenyl)-1,4-diazepane-1-carbothioamide

Systemtic Name: 4-(pyridin-3-ylmethyl)-N-(2,4,5-trimethylphenyl)-1,4-diazepane-1-carbothioamide Openeye Name: 4-(3-pyridylmethyl)-N-(2,4,5-trimethylphenyl)-1,4-diazepane-1-carbothioamide CAS Name: 4-(3-pyridinylmethyl)-N-(2,4,5-trimethylphenyl)-1,4-diazepane-1-carbothioamide IUPAC Name: 4-(pyridin-3-ylmethyl)-N-(2,4,5-trimethylphenyl)-1,4-diazepane-1-carbothioamide Traditional Name: 4-(3-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=CN=CC=C3)C

Isomeric SMILES

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

InChI

InChI=1S/C21H28N4S/c1-16-12-18(3)20(13-17(16)2)23-21(26)25-9-5-8-24(10-11-25)15-19-6-4-7-22-14-19/h4,6-7,12-14H,5,8-11,15H2,1-3H3,(H,23,26)