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Ethyl 2-({[(4-methylbenzoyl)amino]carbothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

View entire compound with spectra: 2 NMR

Ethyl 2-({[(4-methylbenzoyl)amino]carbothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SpectraBase Compound ID 6nQXHhEluWS
InChI InChI=1S/C20H22N2O3S2/c1-3-25-19(24)16-14-6-4-5-7-15(14)27-18(16)22-20(26)21-17(23)13-10-8-12(2)9-11-13/h8-11H,3-7H2,1-2H3,(H2,21,22,23,26)
InChIKey LRIRGZHEWIMXIU-UHFFFAOYSA-N
Mol Weight 402.53 g/mol
Molecular Formula C20H22N2O3S2
Exact Mass 402.107185 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8VXR3QcvmUJ
Name Ethyl 2-({[(4-methylbenzoyl)amino]carbothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 402.107184921 u
Formula C20H22N2O3S2
InChI InChI=1S/C20H22N2O3S2/c1-3-25-19(24)16-14-6-4-5-7-15(14)27-18(16)22-20(26)21-17(23)13-10-8-12(2)9-11-13/h8-11H,3-7H2,1-2H3,(H2,21,22,23,26)
InChIKey LRIRGZHEWIMXIU-UHFFFAOYSA-N
Molecular Weight 402.527 g/mol
SMILES N(C1=C(C=2CCCCC2S1)C(=O)OCC)C(NC(C1=CC=C(C=C1)C)=O)=S