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

Systemtic Name: ethyl 2-[[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 2-[[4-(2-furylmethyl)-1,4-diazepane-1-carbothioyl]amino]benzoate CAS Name: 2-[[[4-(2-furanylmethyl)-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 2-[[4-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]benzoate Traditional Name: 2-[[4-(2-furfuryl)-1,4-diazepane-1-carbothioyl]amino]benzoic acid ethyl ester Formula: C20H25N3O3S MolecularWeight: 387.4958

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=CC=CO3

Isomeric SMILES

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=CC=CO3

InChI

InChI=1S/C20H25N3O3S/c1-2-25-19(24)17-8-3-4-9-18(17)21-20(27)23-11-6-10-22(12-13-23)15-16-7-5-14-26-16/h3-5,7-9,14H,2,6,10-13,15H2,1H3,(H,21,27)