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N-(4-acetylphenyl)-N'-{[2-(3-isobutoxyphenyl)-4-quinolinyl]carbonyl}thiourea

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N-(4-acetylphenyl)-N'-{[2-(3-isobutoxyphenyl)-4-quinolinyl]carbonyl}thiourea
SpectraBase Compound ID EdZYzvLlntm
InChI InChI=1S/C29H27N3O3S/c1-18(2)17-35-23-8-6-7-21(15-23)27-16-25(24-9-4-5-10-26(24)31-27)28(34)32-29(36)30-22-13-11-20(12-14-22)19(3)33/h4-16,18H,17H2,1-3H3,(H2,30,32,34,36)
InChIKey KFPHHJZQUUNBLV-UHFFFAOYSA-N
Mol Weight 497.61 g/mol
Molecular Formula C29H27N3O3S
Exact Mass 497.177313 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1rsxFsyEETW
Name N-(4-Acetylphenyl)-N'-{[2-(3-isobutoxyphenyl)-4-quinolinyl]carbonyl}thiourea
Comments Computed using HOSE algorithm
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Exact Mass 497.177312912 u
Formula C29H27N3O3S
InChI InChI=1S/C29H27N3O3S/c1-18(2)17-35-23-8-6-7-21(15-23)27-16-25(24-9-4-5-10-26(24)31-27)28(34)32-29(36)30-22-13-11-20(12-14-22)19(3)33/h4-16,18H,17H2,1-3H3,(H2,30,32,34,36)
InChIKey KFPHHJZQUUNBLV-UHFFFAOYSA-N
Molecular Weight 497.613 g/mol
SMILES N(C(C=1C=C(C=2C=C(OCC(C)C)C=CC2)N=C2C1C=CC=C2)=O)C(NC=1C=CC(C(=O)C)=CC1)=S