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

View entire compound with spectra: 2 NMR

Methyl 2-({[(3-pyridinylmethyl)amino]carbothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SpectraBase Compound ID IHQfO2k2GwI
InChI InChI=1S/C17H19N3O2S2/c1-22-16(21)14-12-6-2-3-7-13(12)24-15(14)20-17(23)19-10-11-5-4-8-18-9-11/h4-5,8-9H,2-3,6-7,10H2,1H3,(H2,19,20,23)
InChIKey NOVKMCPTTQJVPY-UHFFFAOYSA-N
Mol Weight 361.48 g/mol
Molecular Formula C17H19N3O2S2
Exact Mass 361.091869 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID D5pIcNl9GCc
Name Methyl 2-({[(3-pyridinylmethyl)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 361.091869210 u
Formula C17H19N3O2S2
InChI InChI=1S/C17H19N3O2S2/c1-22-16(21)14-12-6-2-3-7-13(12)24-15(14)20-17(23)19-10-11-5-4-8-18-9-11/h4-5,8-9H,2-3,6-7,10H2,1H3,(H2,19,20,23)
InChIKey NOVKMCPTTQJVPY-UHFFFAOYSA-N
Molecular Weight 361.478 g/mol
SMILES N(C1=C(C=2CCCCC2S1)C(=O)OC)C(=S)NCC=1C=NC=CC1