methyl 5-[[4-[(3-ethylphenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

Systemtic Name: methyl 5-[[4-[(3-ethylphenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Openeye Name: methyl 5-[[4-[(3-ethylphenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate CAS Name: 5-[[4-[(3-ethylanilino)-sulfanylidenemethyl]-1,4-diazepan-1-yl]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-[(3-ethylphenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Traditional Name: 5-[[4-[(3-ethylphenyl)thiocarbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid methyl ester Formula: C21H27N3O3S MolecularWeight: 401.52238

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=CC=C1)NC(=S)N2CCCN(CC2)CC3=CC=C(O3)C(=O)OC

Isomeric SMILES

CCC1=CC(=CC=C1)NC(=S)N2CCCN(CC2)CC3=CC=C(O3)C(=O)OC

InChI

InChI=1S/C21H27N3O3S/c1-3-16-6-4-7-17(14-16)22-21(28)24-11-5-10-23(12-13-24)15-18-8-9-19(27-18)20(25)26-2/h4,6-9,14H,3,5,10-13,15H2,1-2H3,(H,22,28)