2-[[4-[[(4-tert-butylphenyl)methylcarbamothioylamino]methyl]-2-fluoranyl-phenyl]amino]ethanoic acid

Systemtic Name: 2-[[4-[[(4-tert-butylphenyl)methylcarbamothioylamino]methyl]-2-fluoranyl-phenyl]amino]ethanoic acid Openeye Name: 2-[4-[[(4-tert-butylphenyl)methylcarbamothioylamino]methyl]-2-fluoro-anilino]acetic acid CAS Name: 2-[4-[[[[(4-tert-butylphenyl)methylamino]-sulfanylidenemethyl]amino]methyl]-2-fluoroanilino]acetic acid IUPAC Name: 2-[4-[[(4-tert-butylphenyl)methylcarbamothioylamino]methyl]-2-fluoroanilino]acetic acid Traditional Name: 2-[4-[[(4-tert-butylbenzyl)thiocarbamoylamino]methyl]-2-fluoro-anilino]acetic acid Formula: C21H26FN3O2S MolecularWeight: 403.513443

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)CNC(=S)NCC2=CC(=C(C=C2)NCC(=O)O)F

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)CNC(=S)NCC2=CC(=C(C=C2)NCC(=O)O)F

InChI

InChI=1S/C21H26FN3O2S/c1-21(2,3)16-7-4-14(5-8-16)11-24-20(28)25-12-15-6-9-18(17(22)10-15)23-13-19(26)27/h4-10,23H,11-13H2,1-3H3,(H,26,27)(H2,24,25,28)