2-[(4-hexoxyphenyl)carbonylcarbamothioylamino]-3,5-bis(iodanyl)benzoic acid

Systemtic Name: 2-[(4-hexoxyphenyl)carbonylcarbamothioylamino]-3,5-bis(iodanyl)benzoic acid Openeye Name: 2-[(4-hexoxybenzoyl)carbamothioylamino]-3,5-diiodo-benzoic acid CAS Name: 2-[[[[(4-hexoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-3,5-diiodobenzoic acid IUPAC Name: 2-[(4-hexoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid Traditional Name: 2-[(4-hexoxybenzoyl)thiocarbamoylamino]-3,5-diiodo-benzoic acid Formula: C21H22I2N2O4S MolecularWeight: 652.28432

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C=C(C=C2C(=O)O)I)I

Isomeric SMILES

CCCCCCOC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C=C(C=C2C(=O)O)I)I

InChI

InChI=1S/C21H22I2N2O4S/c1-2-3-4-5-10-29-15-8-6-13(7-9-15)19(26)25-21(30)24-18-16(20(27)28)11-14(22)12-17(18)23/h6-9,11-12H,2-5,10H2,1H3,(H,27,28)(H2,24,25,26,30)