methyl 3-[[[4-oxidanylidene-4-[(phenylmethyl)amino]butanoyl]amino]carbamothioylcarbamoyl]benzoate

Systemtic Name: methyl 3-[[[4-oxidanylidene-4-[(phenylmethyl)amino]butanoyl]amino]carbamothioylcarbamoyl]benzoate Openeye Name: methyl 3-[[[4-(benzylamino)-4-oxo-butanoyl]amino]carbamothioylcarbamoyl]benzoate CAS Name: 3-[[[[[1,4-dioxo-4-[(phenylmethyl)amino]butyl]hydrazo]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamothioylcarbamoyl]benzoate Traditional Name: 3-[[[4-(benzylamino)-4-keto-butanoyl]amino]thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C21H22N4O5S MolecularWeight: 442.48818

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC(=C1)C(=O)NC(=S)NNC(=O)CCC(=O)NCC2=CC=CC=C2

Isomeric SMILES

COC(=O)C1=CC=CC(=C1)C(=O)NC(=S)NNC(=O)CCC(=O)NCC2=CC=CC=C2

InChI

InChI=1S/C21H22N4O5S/c1-30-20(29)16-9-5-8-15(12-16)19(28)23-21(31)25-24-18(27)11-10-17(26)22-13-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,22,26)(H,24,27)(H2,23,25,28,31)