methyl 5-[[4-[3-(carbamothioylamino)phenyl]carbonyl-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

Systemtic Name: methyl 5-[[4-[3-(carbamothioylamino)phenyl]carbonyl-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Openeye Name: methyl 5-[[4-[3-(carbamothioylamino)benzoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate CAS Name: 5-[[4-[[3-(carbamothioylamino)phenyl]-oxomethyl]-1,4-diazepan-1-yl]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-[3-(carbamothioylamino)benzoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Traditional Name: 5-[[4-(3-thioureidobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid methyl ester Formula: C20H24N4O4S MolecularWeight: 416.49396

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=O)C3=CC(=CC=C3)NC(=S)N

Isomeric SMILES

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=O)C3=CC(=CC=C3)NC(=S)N

InChI

InChI=1S/C20H24N4O4S/c1-27-19(26)17-7-6-16(28-17)13-23-8-3-9-24(11-10-23)18(25)14-4-2-5-15(12-14)22-20(21)29/h2,4-7,12H,3,8-11,13H2,1H3,(H3,21,22,29)