3-[6-[2-[hexylcarbamothioyl(methyl)amino]pyridin-4-yl]pyridin-3-yl]propanoic acid

Systemtic Name: 3-[6-[2-[hexylcarbamothioyl(methyl)amino]pyridin-4-yl]pyridin-3-yl]propanoic acid Openeye Name: 3-[6-[2-[hexylcarbamothioyl(methyl)amino]-4-pyridyl]-3-pyridyl]propanoic acid CAS Name: 3-[6-[2-[[(hexylamino)-sulfanylidenemethyl]-methylamino]-4-pyridinyl]-3-pyridinyl]propanoic acid IUPAC Name: 3-[6-[2-[hexylcarbamothioyl(methyl)amino]pyridin-4-yl]pyridin-3-yl]propanoic acid Traditional Name: 3-[6-[2-[hexylthiocarbamoyl(methyl)amino]-4-pyridyl]-3-pyridyl]propionic acid Formula: C21H28N4O2S MolecularWeight: 400.53762

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCNC(=S)N(C)C1=NC=CC(=C1)C2=NC=C(C=C2)CCC(=O)O

Isomeric SMILES

CCCCCCNC(=S)N(C)C1=NC=CC(=C1)C2=NC=C(C=C2)CCC(=O)O

InChI

InChI=1S/C21H28N4O2S/c1-3-4-5-6-12-23-21(28)25(2)19-14-17(11-13-22-19)18-9-7-16(15-24-18)8-10-20(26)27/h7,9,11,13-15H,3-6,8,10,12H2,1-2H3,(H,23,28)(H,26,27)