ethyl 4-[[4-[(phenylmethyl)amino]pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate

Systemtic Name: ethyl 4-[[4-[(phenylmethyl)amino]pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate Openeye Name: ethyl 4-[[4-(benzylamino)pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate CAS Name: 4-[[[[4-[(phenylmethyl)amino]-5-pyrimidinyl]amino]-sulfanylidenemethyl]amino]-1-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[4-(benzylamino)pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate Traditional Name: 4-[[4-(benzylamino)pyrimidin-5-yl]thiocarbamoylamino]piperidine-1-carboxylic acid ethyl ester Formula: C20H26N6O2S MolecularWeight: 414.52444

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H26N6O2S/c1-2-28-20(27)26-10-8-16(9-11-26)24-19(29)25-17-13-21-14-23-18(17)22-12-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H,21,22,23)(H2,24,25,29)