4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid

Systemtic Name: 4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid Openeye Name: 4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid CAS Name: 4-[3-[[[3-(4-cyclohexyl-1-piperazinyl)propylamino]-sulfanylidenemethyl]amino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid IUPAC Name: 4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid Traditional Name: 4-[3-[3-(4-cyclohexylpiperazino)propylthiocarbamoylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid Formula: C28H40N6O4S MolecularWeight: 556.72

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N(C(=C(N1)C)C(=O)O)C2=CC(=CC=C2)NC(=S)NCCCN3CCN(CC3)C4CCCCC4)C(=O)O

Isomeric SMILES

CC1=C(N(C(=C(N1)C)C(=O)O)C2=CC(=CC=C2)NC(=S)NCCCN3CCN(CC3)C4CCCCC4)C(=O)O

InChI

InChI=1S/C28H40N6O4S/c1-19-24(26(35)36)34(25(27(37)38)20(2)30-19)23-11-6-8-21(18-23)31-28(39)29-12-7-13-32-14-16-33(17-15-32)22-9-4-3-5-10-22/h6,8,11,18,22,30H,3-5,7,9-10,12-17H2,1-2H3,(H,35,36)(H,37,38)(H2,29,31,39)