2-[[4-[3-[heptylcarbamothioyl(methyl)amino]phenyl]phenyl]amino]benzoic acid

Systemtic Name: 2-[[4-[3-[heptylcarbamothioyl(methyl)amino]phenyl]phenyl]amino]benzoic acid Openeye Name: 2-[4-[3-[heptylcarbamothioyl(methyl)amino]phenyl]anilino]benzoic acid CAS Name: 2-[4-[3-[[(heptylamino)-sulfanylidenemethyl]-methylamino]phenyl]anilino]benzoic acid IUPAC Name: 2-[4-[3-[heptylcarbamothioyl(methyl)amino]phenyl]anilino]benzoic acid Traditional Name: 2-[4-[3-[heptylthiocarbamoyl(methyl)amino]phenyl]anilino]benzoic acid Formula: C28H33N3O2S MolecularWeight: 475.64552

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCNC(=S)N(C)C1=CC=CC(=C1)C2=CC=C(C=C2)NC3=CC=CC=C3C(=O)O

Isomeric SMILES

CCCCCCCNC(=S)N(C)C1=CC=CC(=C1)C2=CC=C(C=C2)NC3=CC=CC=C3C(=O)O

InChI

InChI=1S/C28H33N3O2S/c1-3-4-5-6-9-19-29-28(34)31(2)24-12-10-11-22(20-24)21-15-17-23(18-16-21)30-26-14-8-7-13-25(26)27(32)33/h7-8,10-18,20,30H,3-6,9,19H2,1-2H3,(H,29,34)(H,32,33)