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N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N'-{[2-(3-isobutoxyphenyl)-4-quinolinyl]carbonyl}thiourea

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N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N'-{[2-(3-isobutoxyphenyl)-4-quinolinyl]carbonyl}thiourea
SpectraBase Compound ID 3Kep9styBmu
InChI InChI=1S/C32H31N5O3S/c1-20(2)19-40-24-14-10-11-22(17-24)28-18-26(25-15-8-9-16-27(25)33-28)30(38)35-32(41)34-29-21(3)36(4)37(31(29)39)23-12-6-5-7-13-23/h5-18,20H,19H2,1-4H3,(H2,34,35,38,41)
InChIKey WAHFNMJRFUWUQV-UHFFFAOYSA-N
Mol Weight 565.7 g/mol
Molecular Formula C32H31N5O3S
Exact Mass 565.214761 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6dG8prS1h26
Name N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N'-{[2-(3-isobutoxyphenyl)-4-quinolinyl]carbonyl}thiourea
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 565.214761049 u
Formula C32H31N5O3S
InChI InChI=1S/C32H31N5O3S/c1-20(2)19-40-24-14-10-11-22(17-24)28-18-26(25-15-8-9-16-27(25)33-28)30(38)35-32(41)34-29-21(3)36(4)37(31(29)39)23-12-6-5-7-13-23/h5-18,20H,19H2,1-4H3,(H2,34,35,38,41)
InChIKey WAHFNMJRFUWUQV-UHFFFAOYSA-N
Molecular Weight 565.692 g/mol
SMILES N(C(NC(C=1C=C(C=2C=C(OCC(C)C)C=CC2)N=C2C1C=CC=C2)=O)=S)C=1C(N(C=2C=CC=CC2)N(C1C)C)=O