phenethyl 4-[[(3-azanyl-3-oxidanylidene-propyl)-(phenylmethyl)carbamothioyl]amino]-4-oxidanylidene-butanoate

Systemtic Name: phenethyl 4-[[(3-azanyl-3-oxidanylidene-propyl)-(phenylmethyl)carbamothioyl]amino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 4-[[(3-amino-3-oxo-propyl)-benzyl-carbamothioyl]amino]-4-oxo-butanoate CAS Name: 4-[[[(3-amino-3-oxopropyl)-(phenylmethyl)amino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid phenethyl ester IUPAC Name: phenethyl 4-[[(3-amino-3-oxopropyl)-benzylcarbamothioyl]amino]-4-oxobutanoate Traditional Name: 4-[[(3-amino-3-keto-propyl)-benzyl-thiocarbamoyl]amino]-4-keto-butyric acid phenethyl ester Formula: C23H27N3O4S MolecularWeight: 441.54318

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H27N3O4S/c24-20(27)13-15-26(17-19-9-5-2-6-10-19)23(31)25-21(28)11-12-22(29)30-16-14-18-7-3-1-4-8-18/h1-10H,11-17H2,(H2,24,27)(H,25,28,31)