ethyl 4-[[5-nitro-6-[2-(prop-2-enylcarbamothioylsulfanyl)ethylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate

Systemtic Name: ethyl 4-[[5-nitro-6-[2-(prop-2-enylcarbamothioylsulfanyl)ethylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate Openeye Name: ethyl 4-[[6-[2-(allylcarbamothioylsulfanyl)ethylamino]-5-nitro-pyrimidin-4-yl]amino]piperidine-1-carboxylate CAS Name: 4-[[5-nitro-6-[2-[[(prop-2-enylamino)-sulfanylidenemethyl]thio]ethylamino]-4-pyrimidinyl]amino]-1-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[5-nitro-6-[2-(prop-2-enylcarbamothioylsulfanyl)ethylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate Traditional Name: 4-[[6-[2-(allylthiocarbamoylthio)ethylamino]-5-nitro-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid ethyl ester Formula: C18H27N7O4S2 MolecularWeight: 469.58148

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCC(CC1)NC2=C(C(=NC=N2)NCCSC(=S)NCC=C)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)N1CCC(CC1)NC2=C(C(=NC=N2)NCCSC(=S)NCC=C)[N+](=O)[O-]

InChI

InChI=1S/C18H27N7O4S2/c1-3-7-20-17(30)31-11-8-19-15-14(25(27)28)16(22-12-21-15)23-13-5-9-24(10-6-13)18(26)29-4-2/h3,12-13H,1,4-11H2,2H3,(H,20,30)(H2,19,21,22,23)