(4-nitrophenyl)methyl (NE)-N-[1-[(3S)-3-sulfanylpyrrolidin-1-yl]ethylidene]carbamimidate

Systemtic Name: (4-nitrophenyl)methyl (NE)-N-[1-[(3S)-3-sulfanylpyrrolidin-1-yl]ethylidene]carbamimidate Openeye Name: (1E)-2-[(4-nitrophenyl)methyl]-1-[1-[(3S)-3-sulfanylpyrrolidin-1-yl]ethylidene]isourea CAS Name: (NE)-N-[1-[(3S)-3-mercapto-1-pyrrolidinyl]ethylidene]carbamimidic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl (NE)-N-[1-[(3S)-3-sulfanylpyrrolidin-1-yl]ethylidene]carbamimidate Traditional Name: (1E)-1-[1-[(3S)-3-mercaptopyrrolidino]ethylidene]-2-(4-nitrobenzyl)isourea Formula: C14H18N4O3S MolecularWeight: 322.38272

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Descriptors Computed from Structure

Canonical SMILES:

CC(=NC(=N)OCC1=CC=C(C=C1)[N+](=O)[O-])N2CCC(C2)S

Isomeric SMILES

C/C(=N\C(=N)OCC1=CC=C(C=C1)[N+](=O)[O-])/N2CC[C@@H](C2)S

InChI

InChI=1S/C14H18N4O3S/c1-10(17-7-6-13(22)8-17)16-14(15)21-9-11-2-4-12(5-3-11)18(19)20/h2-5,13,15,22H,6-9H2,1H3/b15-14?,16-10+/t13-/m0/s1