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

Systemtic Name: methyl 4-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbothioylamino]benzoate Openeye Name: methyl 4-[(4-benzyl-1,4-diazepane-1-carbothioyl)amino]benzoate CAS Name: 4-[[[4-(phenylmethyl)-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[(4-benzyl-1,4-diazepane-1-carbothioyl)amino]benzoate Traditional Name: 4-[(4-benzyl-1,4-diazepane-1-carbothioyl)amino]benzoic acid methyl ester Formula: C21H25N3O2S MolecularWeight: 383.5071

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O2S/c1-26-20(25)18-8-10-19(11-9-18)22-21(27)24-13-5-12-23(14-15-24)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,27)