methyl 4-[[(3-azanyl-3-oxidanylidene-propyl)-(phenylmethyl)carbamothioyl]carbamoyl]benzoate

Systemtic Name: methyl 4-[[(3-azanyl-3-oxidanylidene-propyl)-(phenylmethyl)carbamothioyl]carbamoyl]benzoate Openeye Name: methyl 4-[[(3-amino-3-oxo-propyl)-benzyl-carbamothioyl]carbamoyl]benzoate CAS Name: 4-[[[[(3-amino-3-oxopropyl)-(phenylmethyl)amino]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(3-amino-3-oxopropyl)-benzylcarbamothioyl]carbamoyl]benzoate Traditional Name: 4-[[(3-amino-3-keto-propyl)-benzyl-thiocarbamoyl]carbamoyl]benzoic acid methyl ester Formula: C20H21N3O4S MolecularWeight: 399.46344

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C(=O)NC(=S)N(CCC(=O)N)CC2=CC=CC=C2

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C(=O)NC(=S)N(CCC(=O)N)CC2=CC=CC=C2

InChI

InChI=1S/C20H21N3O4S/c1-27-19(26)16-9-7-15(8-10-16)18(25)22-20(28)23(12-11-17(21)24)13-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H2,21,24)(H,22,25,28)