3-phenylpropyl 4-[(2,6-dimethylphenyl)carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: 3-phenylpropyl 4-[(2,6-dimethylphenyl)carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[(2,6-dimethylphenyl)carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[(2,6-dimethylanilino)-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[(2,6-dimethylphenyl)carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[(2,6-dimethylphenyl)thiocarbamoylamino]-4-keto-butyric acid 3-phenylpropyl ester Formula: C22H26N2O3S MolecularWeight: 398.51844

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)NC(=S)NC(=O)CCC(=O)OCCCC2=CC=CC=C2

Isomeric SMILES

CC1=C(C(=CC=C1)C)NC(=S)NC(=O)CCC(=O)OCCCC2=CC=CC=C2

InChI

InChI=1S/C22H26N2O3S/c1-16-8-6-9-17(2)21(16)24-22(28)23-19(25)13-14-20(26)27-15-7-12-18-10-4-3-5-11-18/h3-6,8-11H,7,12-15H2,1-2H3,(H2,23,24,25,28)