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ethyl 5-benzyl-2-[(hexahydro-1H-azepin-1-ylcarbothioyl)amino]-3-thiophenecarboxylate

View entire compound with spectra: 2 NMR

ethyl 5-benzyl-2-[(hexahydro-1H-azepin-1-ylcarbothioyl)amino]-3-thiophenecarboxylate
SpectraBase Compound ID JoL2GFeQ7vi
InChI InChI=1S/C21H26N2O2S2/c1-2-25-20(24)18-15-17(14-16-10-6-5-7-11-16)27-19(18)22-21(26)23-12-8-3-4-9-13-23/h5-7,10-11,15H,2-4,8-9,12-14H2,1H3,(H,22,26)
InChIKey PIKKPEONNHAVRU-UHFFFAOYSA-N
Mol Weight 402.57 g/mol
Molecular Formula C21H26N2O2S2
Exact Mass 402.14357 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CVHgeUEx0Kp
Name Ethyl 5-benzyl-2-[(hexahydro-1H-azepin-1-ylcarbothioyl)amino]-3-thiophenecarboxylate
Comments Computed using HOSE algorithm
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Exact Mass 402.143570431 u
Formula C21H26N2O2S2
InChI InChI=1S/C21H26N2O2S2/c1-2-25-20(24)18-15-17(14-16-10-6-5-7-11-16)27-19(18)22-21(26)23-12-8-3-4-9-13-23/h5-7,10-11,15H,2-4,8-9,12-14H2,1H3,(H,22,26)
InChIKey PIKKPEONNHAVRU-UHFFFAOYSA-N
Molecular Weight 402.571 g/mol
SMILES N(C1=C(C=C(S1)CC1=CC=CC=C1)C(=O)OCC)C(N1CCCCCC1)=S