(E)-N-(2-adamantylcarbamothioyl)-3-[3,5-bis(bromanyl)-2-methoxy-phenyl]prop-2-enamide

Systemtic Name: (E)-N-(2-adamantylcarbamothioyl)-3-[3,5-bis(bromanyl)-2-methoxy-phenyl]prop-2-enamide Openeye Name: (E)-N-(2-adamantylcarbamothioyl)-3-(3,5-dibromo-2-methoxy-phenyl)prop-2-enamide CAS Name: (E)-N-[(2-adamantylamino)-sulfanylidenemethyl]-3-(3,5-dibromo-2-methoxyphenyl)-2-propenamide IUPAC Name: (E)-N-(2-adamantylcarbamothioyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide Traditional Name: (E)-N-(2-adamantylthiocarbamoyl)-3-(3,5-dibromo-2-methoxy-phenyl)acrylamide Formula: C21H24Br2N2O2S MolecularWeight: 528.30046

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1C=CC(=O)NC(=S)NC2C3CC4CC(C3)CC2C4)Br)Br

Isomeric SMILES

COC1=C(C=C(C=C1/C=C/C(=O)NC(=S)NC2C3CC4CC(C3)CC2C4)Br)Br

InChI

InChI=1S/C21H24Br2N2O2S/c1-27-20-13(9-16(22)10-17(20)23)2-3-18(26)24-21(28)25-19-14-5-11-4-12(7-14)8-15(19)6-11/h2-3,9-12,14-15,19H,4-8H2,1H3,(H2,24,25,26,28)/b3-2+