dimethyl 5-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-phenethyl-carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-phenethyl-carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-phenethyl-carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate CAS Name: 5-[[[[[(4,6-dimethyl-2-pyrimidinyl)amino]-phenethyliminomethyl]amino]-sulfanylidenemethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-phenethylcarbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate Traditional Name: 5-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-phenethyl-amidino]thiocarbamoylamino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C26H28N6O4S MolecularWeight: 520.60332

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)NC(=NCCC2=CC=CC=C2)NC(=S)NC3=CC(=CC(=C3)C(=O)OC)C(=O)OC)C

Isomeric SMILES

CC1=CC(=NC(=N1)NC(=NCCC2=CC=CC=C2)NC(=S)NC3=CC(=CC(=C3)C(=O)OC)C(=O)OC)C

InChI

InChI=1S/C26H28N6O4S/c1-16-12-17(2)29-25(28-16)31-24(27-11-10-18-8-6-5-7-9-18)32-26(37)30-21-14-19(22(33)35-3)13-20(15-21)23(34)36-4/h5-9,12-15H,10-11H2,1-4H3,(H3,27,28,29,30,31,32,37)