2-(1-adamantyl)-N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanyl-phenyl)methylideneamino]ethanamide

Systemtic Name: 2-(1-adamantyl)-N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanyl-phenyl)methylideneamino]ethanamide Openeye Name: 2-(1-adamantyl)-N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanyl-phenyl)methyleneamino]acetamide CAS Name: 2-(1-adamantyl)-N-[(E)-[3-nitro-4-(2-pyrimidinylthio)phenyl]methylideneamino]acetamide IUPAC Name: 2-(1-adamantyl)-N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]acetamide Traditional Name: 2-(1-adamantyl)-N-[(E)-[3-nitro-4-(2-pyrimidylthio)benzylidene]amino]acetamide Formula: C23H25N5O3S MolecularWeight: 451.5413

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)CC(=O)NN=CC4=CC(=C(C=C4)SC5=NC=CC=N5)[N+](=O)[O-]

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)CC(=O)N/N=C/C4=CC(=C(C=C4)SC5=NC=CC=N5)[N+](=O)[O-]

InChI

InChI=1S/C23H25N5O3S/c29-21(13-23-10-16-6-17(11-23)8-18(7-16)12-23)27-26-14-15-2-3-20(19(9-15)28(30)31)32-22-24-4-1-5-25-22/h1-5,9,14,16-18H,6-8,10-13H2,(H,27,29)/b26-14+