methyl 4-[[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzoate

Systemtic Name: methyl 4-[[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzoate Openeye Name: methyl 4-[[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzoate CAS Name: 4-[[[[cyclohexylimino-[(4,6-dimethyl-2-pyrimidinyl)amino]methyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzoate Traditional Name: 4-[[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)amidino]thiocarbamoylamino]benzoic acid methyl ester Formula: C22H28N6O2S MolecularWeight: 440.56172

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)NC(=NC2CCCCC2)NC(=S)NC3=CC=C(C=C3)C(=O)OC)C

Isomeric SMILES

CC1=CC(=NC(=N1)NC(=NC2CCCCC2)NC(=S)NC3=CC=C(C=C3)C(=O)OC)C

InChI

InChI=1S/C22H28N6O2S/c1-14-13-15(2)24-20(23-14)27-21(25-17-7-5-4-6-8-17)28-22(31)26-18-11-9-16(10-12-18)19(29)30-3/h9-13,17H,4-8H2,1-3H3,(H3,23,24,25,26,27,28,31)