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

Systemtic Name: methyl 4-[[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzoate Openeye Name: methyl 4-[[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzoate CAS Name: 4-[[[[cyclopentylimino-[(4,6-dimethyl-2-pyrimidinyl)amino]methyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzoate Traditional Name: 4-[[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)amidino]thiocarbamoylamino]benzoic acid methyl ester Formula: C21H26N6O2S MolecularWeight: 426.53514

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)NC(=NC2CCCC2)NC(=S)NC3=CC=C(C=C3)C(=O)OC)C

Isomeric SMILES

CC1=CC(=NC(=N1)NC(=NC2CCCC2)NC(=S)NC3=CC=C(C=C3)C(=O)OC)C

InChI

InChI=1S/C21H26N6O2S/c1-13-12-14(2)23-19(22-13)26-20(24-16-6-4-5-7-16)27-21(30)25-17-10-8-15(9-11-17)18(28)29-3/h8-12,16H,4-7H2,1-3H3,(H3,22,23,24,25,26,27,30)