[3-(4-tert-butylphenyl)-2-[(2-iodanyl-5-methoxy-4-oxidanyl-phenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate

Systemtic Name: [3-(4-tert-butylphenyl)-2-[(2-iodanyl-5-methoxy-4-oxidanyl-phenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate Openeye Name: [3-(4-tert-butylphenyl)-2-[(4-hydroxy-2-iodo-5-methoxy-phenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate CAS Name: 2,2-dimethylpropanoic acid [3-(4-tert-butylphenyl)-2-[[[(4-hydroxy-2-iodo-5-methoxyphenyl)methylamino]-sulfanylidenemethyl]amino]propyl] ester IUPAC Name: [3-(4-tert-butylphenyl)-2-[(4-hydroxy-2-iodo-5-methoxyphenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate Traditional Name: 2,2-dimethylpropionic acid [3-(4-tert-butylphenyl)-2-[(4-hydroxy-2-iodo-5-methoxy-benzyl)thiocarbamoylamino]propyl] ester Formula: C27H37IN2O4S MolecularWeight: 612.56315

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)CC(COC(=O)C(C)(C)C)NC(=S)NCC2=CC(=C(C=C2I)O)OC

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)CC(COC(=O)C(C)(C)C)NC(=S)NCC2=CC(=C(C=C2I)O)OC

InChI

InChI=1S/C27H37IN2O4S/c1-26(2,3)19-10-8-17(9-11-19)12-20(16-34-24(32)27(4,5)6)30-25(35)29-15-18-13-23(33-7)22(31)14-21(18)28/h8-11,13-14,20,31H,12,15-16H2,1-7H3,(H2,29,30,35)