(E)-N-(1-adamantylcarbamothioyl)-3-(4-chloranyl-3-nitro-phenyl)prop-2-enamide

Systemtic Name: (E)-N-(1-adamantylcarbamothioyl)-3-(4-chloranyl-3-nitro-phenyl)prop-2-enamide Openeye Name: (E)-N-(1-adamantylcarbamothioyl)-3-(4-chloro-3-nitro-phenyl)prop-2-enamide CAS Name: (E)-N-[(1-adamantylamino)-sulfanylidenemethyl]-3-(4-chloro-3-nitrophenyl)-2-propenamide IUPAC Name: (E)-N-(1-adamantylcarbamothioyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide Traditional Name: (E)-N-(1-adamantylthiocarbamoyl)-3-(4-chloro-3-nitro-phenyl)acrylamide Formula: C20H22ClN3O3S MolecularWeight: 419.92498

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=S)NC(=O)C=CC4=CC(=C(C=C4)Cl)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C20H22ClN3O3S/c21-16-3-1-12(8-17(16)24(26)27)2-4-18(25)22-19(28)23-20-9-13-5-14(10-20)7-15(6-13)11-20/h1-4,8,13-15H,5-7,9-11H2,(H2,22,23,25,28)/b4-2+