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

View entire compound with spectra: 2 NMR

Methyl 2-{[(4-benzyl-1-piperazinyl)carbothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SpectraBase Compound ID GcfRmkJM4Sg
InChI InChI=1S/C22H27N3O2S2/c1-27-21(26)19-17-9-5-6-10-18(17)29-20(19)23-22(28)25-13-11-24(12-14-25)15-16-7-3-2-4-8-16/h2-4,7-8H,5-6,9-15H2,1H3,(H,23,28)
InChIKey MJHGYZJORHRGEQ-UHFFFAOYSA-N
Mol Weight 429.6 g/mol
Molecular Formula C22H27N3O2S2
Exact Mass 429.154469 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6aa3knG5Ivf
Name Methyl 2-{[(4-benzyl-1-piperazinyl)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 429.154469467 u
Formula C22H27N3O2S2
InChI InChI=1S/C22H27N3O2S2/c1-27-21(26)19-17-9-5-6-10-18(17)29-20(19)23-22(28)25-13-11-24(12-14-25)15-16-7-3-2-4-8-16/h2-4,7-8H,5-6,9-15H2,1H3,(H,23,28)
InChIKey MJHGYZJORHRGEQ-UHFFFAOYSA-N
Molecular Weight 429.597 g/mol
SMILES N(C1=C(C=2CCCCC2S1)C(=O)OC)C(N1CCN(CC1)CC1=CC=CC=C1)=S