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N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl)-N'-{[2-(3-isobutoxyphenyl)-4-quinolinyl]carbonyl}thiourea

View entire compound with spectra: 2 NMR

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl)-N'-{[2-(3-isobutoxyphenyl)-4-quinolinyl]carbonyl}thiourea
SpectraBase Compound ID C9iNrt0oFOd
InChI InChI=1S/C31H30N4O2S2/c1-19(2)18-37-21-10-8-9-20(15-21)27-16-24(22-11-6-7-13-26(22)33-27)29(36)34-31(38)35-30-25(17-32)23-12-4-3-5-14-28(23)39-30/h6-11,13,15-16,19H,3-5,12,14,18H2,1-2H3,(H2,34,35,36,38)
InChIKey AQRIBSLWHKVYPI-UHFFFAOYSA-N
Mol Weight 554.73 g/mol
Molecular Formula C31H30N4O2S2
Exact Mass 554.181019 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 34y8nTZMAH9
Name N-(3-Cyano-5,6,7,8-tetrahydro-4H-cyclohepta[B]thien-2-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 554.181018568 u
Formula C31H30N4O2S2
InChI InChI=1S/C31H30N4O2S2/c1-19(2)18-37-21-10-8-9-20(15-21)27-16-24(22-11-6-7-13-26(22)33-27)29(36)34-31(38)35-30-25(17-32)23-12-4-3-5-14-28(23)39-30/h6-11,13,15-16,19H,3-5,12,14,18H2,1-2H3,(H2,34,35,36,38)
InChIKey AQRIBSLWHKVYPI-UHFFFAOYSA-N
Molecular Weight 554.727 g/mol
SMILES N(C1=C(C=2CCCCCC2S1)C#N)C(NC(C=1C=C(C=2C=C(OCC(C)C)C=CC2)N=C2C1C=CC=C2)=O)=S