ethyl 4-[[4-[(2,4-dimethylphenyl)methylamino]pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate

Systemtic Name: ethyl 4-[[4-[(2,4-dimethylphenyl)methylamino]pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate Openeye Name: ethyl 4-[[4-[(2,4-dimethylphenyl)methylamino]pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate CAS Name: 4-[[[[4-[(2,4-dimethylphenyl)methylamino]-5-pyrimidinyl]amino]-sulfanylidenemethyl]amino]-1-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[4-[(2,4-dimethylphenyl)methylamino]pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate Traditional Name: 4-[[4-[(2,4-dimethylbenzyl)amino]pyrimidin-5-yl]thiocarbamoylamino]piperidine-1-carboxylic acid ethyl ester Formula: C22H30N6O2S MolecularWeight: 442.5776

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCC(CC1)NC(=S)NC2=CN=CN=C2NCC3=C(C=C(C=C3)C)C

Isomeric SMILES

CCOC(=O)N1CCC(CC1)NC(=S)NC2=CN=CN=C2NCC3=C(C=C(C=C3)C)C

InChI

InChI=1S/C22H30N6O2S/c1-4-30-22(29)28-9-7-18(8-10-28)26-21(31)27-19-13-23-14-25-20(19)24-12-17-6-5-15(2)11-16(17)3/h5-6,11,13-14,18H,4,7-10,12H2,1-3H3,(H,23,24,25)(H2,26,27,31)