ethyl 2-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]carbothioylamino]benzoate

Systemtic Name: ethyl 2-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 2-[[4-(3-thienylmethyl)-1,4-diazepane-1-carbothioyl]amino]benzoate CAS Name: 2-[[sulfanylidene-[4-(3-thiophenylmethyl)-1,4-diazepan-1-yl]methyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 2-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]benzoate Traditional Name: 2-[[4-(3-thenyl)-1,4-diazepane-1-carbothioyl]amino]benzoic acid ethyl ester Formula: C20H25N3O2S2 MolecularWeight: 403.5614

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=CSC=C3

Isomeric SMILES

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=CSC=C3

InChI

InChI=1S/C20H25N3O2S2/c1-2-25-19(24)17-6-3-4-7-18(17)21-20(26)23-10-5-9-22(11-12-23)14-16-8-13-27-15-16/h3-4,6-8,13,15H,2,5,9-12,14H2,1H3,(H,21,26)