2-(1-adamantyl)-N-[(4-methoxy-3-nitro-phenyl)carbamothioyl]ethanamide

Systemtic Name: 2-(1-adamantyl)-N-[(4-methoxy-3-nitro-phenyl)carbamothioyl]ethanamide Openeye Name: 2-(1-adamantyl)-N-[(4-methoxy-3-nitro-phenyl)carbamothioyl]acetamide CAS Name: 2-(1-adamantyl)-N-[(4-methoxy-3-nitroanilino)-sulfanylidenemethyl]acetamide IUPAC Name: 2-(1-adamantyl)-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]acetamide Traditional Name: 2-(1-adamantyl)-N-[(4-methoxy-3-nitro-phenyl)thiocarbamoyl]acetamide Formula: C20H25N3O4S MolecularWeight: 403.4952

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)NC(=S)NC(=O)CC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)NC(=S)NC(=O)CC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

InChI

InChI=1S/C20H25N3O4S/c1-27-17-3-2-15(7-16(17)23(25)26)21-19(28)22-18(24)11-20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,7,12-14H,4-6,8-11H2,1H3,(H2,21,22,24,28)