(E)-2-[3-(tert-butylcarbamothioylamino)phenyl]-6-pyridin-3-yl-hex-5-enoic acid

Systemtic Name: (E)-2-[3-(tert-butylcarbamothioylamino)phenyl]-6-pyridin-3-yl-hex-5-enoic acid Openeye Name: (E)-2-[3-(tert-butylcarbamothioylamino)phenyl]-6-(3-pyridyl)hex-5-enoic acid CAS Name: (E)-2-[3-[[(tert-butylamino)-sulfanylidenemethyl]amino]phenyl]-6-(3-pyridinyl)-5-hexenoic acid IUPAC Name: (E)-2-[3-(tert-butylcarbamothioylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid Traditional Name: (E)-2-[3-(tert-butylthiocarbamoylamino)phenyl]-6-(3-pyridyl)hex-5-enoic acid Formula: C22H27N3O2S MolecularWeight: 397.53368

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=S)NC1=CC=CC(=C1)C(CCC=CC2=CN=CC=C2)C(=O)O

Isomeric SMILES

CC(C)(C)NC(=S)NC1=CC=CC(=C1)C(CC/C=C/C2=CN=CC=C2)C(=O)O

InChI

InChI=1S/C22H27N3O2S/c1-22(2,3)25-21(28)24-18-11-6-10-17(14-18)19(20(26)27)12-5-4-8-16-9-7-13-23-15-16/h4,6-11,13-15,19H,5,12H2,1-3H3,(H,26,27)(H2,24,25,28)/b8-4+