ethyl 4-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbothioylamino]benzoate

Systemtic Name: ethyl 4-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 4-[(4-benzyl-1,4-diazepane-1-carbothioyl)amino]benzoate CAS Name: 4-[[[4-(phenylmethyl)-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[(4-benzyl-1,4-diazepane-1-carbothioyl)amino]benzoate Traditional Name: 4-[(4-benzyl-1,4-diazepane-1-carbothioyl)amino]benzoic acid ethyl ester Formula: C22H27N3O2S MolecularWeight: 397.53368

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CCCN(CC2)CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CCCN(CC2)CC3=CC=CC=C3

InChI

InChI=1S/C22H27N3O2S/c1-2-27-21(26)19-9-11-20(12-10-19)23-22(28)25-14-6-13-24(15-16-25)17-18-7-4-3-5-8-18/h3-5,7-12H,2,6,13-17H2,1H3,(H,23,28)