tert-butyl 4-(pyridin-3-ylcarbamothioyl)-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-(pyridin-3-ylcarbamothioyl)-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-(3-pyridylcarbamothioyl)-1,4-diazepane-1-carboxylate CAS Name: 4-[(3-pyridinylamino)-sulfanylidenemethyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-(pyridin-3-ylcarbamothioyl)-1,4-diazepane-1-carboxylate Traditional Name: 4-(3-pyridylthiocarbamoyl)-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C16H24N4O2S MolecularWeight: 336.45236

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC1)C(=S)NC2=CN=CC=C2

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)C(=S)NC2=CN=CC=C2

InChI

InChI=1S/C16H24N4O2S/c1-16(2,3)22-15(21)20-9-5-8-19(10-11-20)14(23)18-13-6-4-7-17-12-13/h4,6-7,12H,5,8-11H2,1-3H3,(H,18,23)