ethyl 4-[[3-(azepan-1-yl)propyl-(furan-2-ylmethyl)carbamothioyl]amino]benzoate

Systemtic Name: ethyl 4-[[3-(azepan-1-yl)propyl-(furan-2-ylmethyl)carbamothioyl]amino]benzoate Openeye Name: ethyl 4-[[3-(azepan-1-yl)propyl-(2-furylmethyl)carbamothioyl]amino]benzoate CAS Name: 4-[[[3-(1-azepanyl)propyl-(2-furanylmethyl)amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[3-(azepan-1-yl)propyl-(furan-2-ylmethyl)carbamothioyl]amino]benzoate Traditional Name: 4-[[3-(azepan-1-yl)propyl-(2-furfuryl)thiocarbamoyl]amino]benzoic acid ethyl ester Formula: C24H33N3O3S MolecularWeight: 443.60212

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)N(CCCN2CCCCCC2)CC3=CC=CO3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)N(CCCN2CCCCCC2)CC3=CC=CO3

InChI

InChI=1S/C24H33N3O3S/c1-2-29-23(28)20-10-12-21(13-11-20)25-24(31)27(19-22-9-7-18-30-22)17-8-16-26-14-5-3-4-6-15-26/h7,9-13,18H,2-6,8,14-17,19H2,1H3,(H,25,31)