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1-(1,3-Benzodioxol-5-ylmethyl)-1-[1-(4-bromophenyl)-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-3-ethyl-thiourea

View entire compound with spectra: 2 NMR, 1 FTIR, and 1 MS (GC)

1-(1,3-Benzodioxol-5-ylmethyl)-1-[1-(4-bromophenyl)-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-3-ethyl-thiourea
SpectraBase Compound ID AtBln2nY4mD
InChI InChI=1S/C21H20BrN3O4S/c1-2-23-21(30)24(11-13-3-8-17-18(9-13)29-12-28-17)16-10-19(26)25(20(16)27)15-6-4-14(22)5-7-15/h3-9,16H,2,10-12H2,1H3,(H,23,30)
InChIKey ROJNLRWPUGWHBE-UHFFFAOYSA-N
Mol Weight 490.37 g/mol
Molecular Formula C21H20BrN3O4S
Exact Mass 489.03579 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID D8UhQ74rW0a
Name 1-(1,3-Benzodioxol-5-ylmethyl)-1-[1-(4-bromophenyl)-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-3-ethyl-thiourea
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 489.035790306 u
Formula C21H20BrN3O4S
InChI InChI=1S/C21H20BrN3O4S/c1-2-23-21(30)24(11-13-3-8-17-18(9-13)29-12-28-17)16-10-19(26)25(20(16)27)15-6-4-14(22)5-7-15/h3-9,16H,2,10-12H2,1H3,(H,23,30)
InChIKey ROJNLRWPUGWHBE-UHFFFAOYSA-N
Molecular Weight 490.372 g/mol
SMILES C1=CC(=CC=C1N1C(C(CC1=O)N(CC1=CC=C2C(=C1)OCO2)C(NCC)=S)=O)Br