(E)-N-(2-adamantylcarbamothioyl)-3-(5-bromanyl-2-methoxy-phenyl)prop-2-enamide

Systemtic Name: (E)-N-(2-adamantylcarbamothioyl)-3-(5-bromanyl-2-methoxy-phenyl)prop-2-enamide Openeye Name: (E)-N-(2-adamantylcarbamothioyl)-3-(5-bromo-2-methoxy-phenyl)prop-2-enamide CAS Name: (E)-N-[(2-adamantylamino)-sulfanylidenemethyl]-3-(5-bromo-2-methoxyphenyl)-2-propenamide IUPAC Name: (E)-N-(2-adamantylcarbamothioyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide Traditional Name: (E)-N-(2-adamantylthiocarbamoyl)-3-(5-bromo-2-methoxy-phenyl)acrylamide Formula: C21H25BrN2O2S MolecularWeight: 449.4044

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25BrN2O2S/c1-26-18-4-3-17(22)11-14(18)2-5-19(25)23-21(27)24-20-15-7-12-6-13(9-15)10-16(20)8-12/h2-5,11-13,15-16,20H,6-10H2,1H3,(H2,23,24,25,27)/b5-2+