tert-butyl 4-[(2-morpholin-4-ylphenyl)carbamothioyl]-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-[(2-morpholin-4-ylphenyl)carbamothioyl]-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[(2-morpholinophenyl)carbamothioyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[[2-(4-morpholinyl)anilino]-sulfanylidenemethyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[(2-morpholin-4-ylphenyl)carbamothioyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[(2-morpholinophenyl)thiocarbamoyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C21H32N4O3S MolecularWeight: 420.56878

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC1)C(=S)NC2=CC=CC=C2N3CCOCC3

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)C(=S)NC2=CC=CC=C2N3CCOCC3

InChI

InChI=1S/C21H32N4O3S/c1-21(2,3)28-20(26)25-10-6-9-24(11-12-25)19(29)22-17-7-4-5-8-18(17)23-13-15-27-16-14-23/h4-5,7-8H,6,9-16H2,1-3H3,(H,22,29)