ethyl 4-[[2-[(phenylmethyl)amino]pyridin-3-yl]carbamothioylamino]piperidine-1-carboxylate

Systemtic Name: ethyl 4-[[2-[(phenylmethyl)amino]pyridin-3-yl]carbamothioylamino]piperidine-1-carboxylate Openeye Name: ethyl 4-[[2-(benzylamino)-3-pyridyl]carbamothioylamino]piperidine-1-carboxylate CAS Name: 4-[[[[2-[(phenylmethyl)amino]-3-pyridinyl]amino]-sulfanylidenemethyl]amino]-1-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[2-(benzylamino)pyridin-3-yl]carbamothioylamino]piperidine-1-carboxylate Traditional Name: 4-[[2-(benzylamino)-3-pyridyl]thiocarbamoylamino]piperidine-1-carboxylic acid ethyl ester Formula: C21H27N5O2S MolecularWeight: 413.53638

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCC(CC1)NC(=S)NC2=C(N=CC=C2)NCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)N1CCC(CC1)NC(=S)NC2=C(N=CC=C2)NCC3=CC=CC=C3

InChI

InChI=1S/C21H27N5O2S/c1-2-28-21(27)26-13-10-17(11-14-26)24-20(29)25-18-9-6-12-22-19(18)23-15-16-7-4-3-5-8-16/h3-9,12,17H,2,10-11,13-15H2,1H3,(H,22,23)(H2,24,25,29)