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

Systemtic Name: (Z)-6-[3-(tert-butylcarbamothioylamino)phenyl]-6-pyridin-3-yl-hex-5-enoic acid Openeye Name: (Z)-6-[3-(tert-butylcarbamothioylamino)phenyl]-6-(3-pyridyl)hex-5-enoic acid CAS Name: (Z)-6-[3-[[(tert-butylamino)-sulfanylidenemethyl]amino]phenyl]-6-(3-pyridinyl)-5-hexenoic acid IUPAC Name: (Z)-6-[3-(tert-butylcarbamothioylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid Traditional Name: (Z)-6-[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(=CCCCC(=O)O)C2=CN=CC=C2

Isomeric SMILES

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

InChI

InChI=1S/C22H27N3O2S/c1-22(2,3)25-21(28)24-18-10-6-8-16(14-18)19(11-4-5-12-20(26)27)17-9-7-13-23-15-17/h6-11,13-15H,4-5,12H2,1-3H3,(H,26,27)(H2,24,25,28)/b19-11-