Brownlee, R. T. C. published the artcileNatural abundance nitrogen-15 chemical shifts in substituted benzamides and thiobenzamides, Formula: C8H9NOS, the publication is Magnetic Resonance in Chemistry (1986), 24(9), 821-6, database is CAplus.
15N substituent chem. shifts (measured at natural abundance at 0.4 M concentration) and calculated (ab initio, STO-3G) electron densities at the N and O (or S) are reported for series of para- and meta-substituted benzamides and thiobenzamides with NMe2, NH2, OMe, NHCOMe, F, Cl, Br, I, Me, H, COMe, CO2Me, CF3, CN, NO2, CONH2 and CSNH2 substituents. The 15N shifts are very sensitive to the substituent effects. The dual substituent parameter method shows excellent correlations of 15N shifts against substituent field and resonance effects, with the sensitivity in the thiobenzamides being double that in the benzamides. In contrast, calculated π-electron densities at the N show the same sensitivity to substituents in both series. The 15N shifts correlate well with the calculated π-electron densities at the N; however, estimates of the shielding based on local electron densities (described in Pople’s independent electron model) cannot account for the increased sensitivity to the substituent effects observed for 15N chem. shifts of thiobenzamides. It is suggested that nonlocal shielding from S and O are responsible for the chem. shift trends.
Magnetic Resonance in Chemistry published new progress about 64559-06-4. 64559-06-4 belongs to amides-buliding-blocks, auxiliary class Amine,Benzene,Amide,Ether, name is 3-Methoxybenzothioamide, and the molecular formula is C8H9NOS, Formula: C8H9NOS.
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