3-phenylpropyl 5-[(4-iodophenyl)carbamothioylamino]-5-oxidanylidene-pentanoate

Systemtic Name: 3-phenylpropyl 5-[(4-iodophenyl)carbamothioylamino]-5-oxidanylidene-pentanoate Openeye Name: 3-phenylpropyl 5-[(4-iodophenyl)carbamothioylamino]-5-oxo-pentanoate CAS Name: 5-[[(4-iodoanilino)-sulfanylidenemethyl]amino]-5-oxopentanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 5-[(4-iodophenyl)carbamothioylamino]-5-oxopentanoate Traditional Name: 5-[(4-iodophenyl)thiocarbamoylamino]-5-keto-valeric acid 3-phenylpropyl ester Formula: C21H23IN2O3S MolecularWeight: 510.38839

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCOC(=O)CCCC(=O)NC(=S)NC2=CC=C(C=C2)I

Isomeric SMILES

C1=CC=C(C=C1)CCCOC(=O)CCCC(=O)NC(=S)NC2=CC=C(C=C2)I

InChI

InChI=1S/C21H23IN2O3S/c22-17-11-13-18(14-12-17)23-21(28)24-19(25)9-4-10-20(26)27-15-5-8-16-6-2-1-3-7-16/h1-3,6-7,11-14H,4-5,8-10,15H2,(H2,23,24,25,28)