(E)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]-6-pyridin-3-yl-hex-5-enoic acid

Systemtic Name: (E)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]-6-pyridin-3-yl-hex-5-enoic acid Openeye Name: (E)-2-[3-(p-tolylcarbamothioylamino)phenyl]-6-(3-pyridyl)hex-5-enoic acid CAS Name: (E)-2-[3-[[(4-methylanilino)-sulfanylidenemethyl]amino]phenyl]-6-(3-pyridinyl)-5-hexenoic acid IUPAC Name: (E)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid Traditional Name: (E)-2-[3-(p-tolylthiocarbamoylamino)phenyl]-6-(3-pyridyl)hex-5-enoic acid Formula: C25H25N3O2S MolecularWeight: 431.5499

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NC(=S)NC2=CC=CC(=C2)C(CCC=CC3=CN=CC=C3)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)NC(=S)NC2=CC=CC(=C2)C(CC/C=C/C3=CN=CC=C3)C(=O)O

InChI

InChI=1S/C25H25N3O2S/c1-18-11-13-21(14-12-18)27-25(31)28-22-9-4-8-20(16-22)23(24(29)30)10-3-2-6-19-7-5-15-26-17-19/h2,4-9,11-17,23H,3,10H2,1H3,(H,29,30)(H2,27,28,31)/b6-2+