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1,1'-(4-Methyl-1,3-phenylene)bis[3-(5-benzyl-1,3,4-thiadiazol-2-yl)urea]

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1,1'-(4-Methyl-1,3-phenylene)bis[3-(5-benzyl-1,3,4-thiadiazol-2-yl)urea]
SpectraBase Compound ID 1cYMYuHFRlM
InChI InChI=1S/C27H24N8O2S2/c1-17-12-13-20(28-24(36)30-26-34-32-22(38-26)14-18-8-4-2-5-9-18)16-21(17)29-25(37)31-27-35-33-23(39-27)15-19-10-6-3-7-11-19/h2-13,16H,14-15H2,1H3,(H2,28,30,34,36)(H2,29,31,35,37)
InChIKey NWRJRGWDOQXMJX-UHFFFAOYSA-N
Mol Weight 556.66 g/mol
Molecular Formula C27H24N8O2S2
Exact Mass 556.146364 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3VB7wX5DXai
Name 1,1'-(4-Methyl-1,3-phenylene)bis[3-(5-benzyl-1,3,4-thiadiazol-2-yl)urea]
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 556.146364391 u
Formula C27H24N8O2S2
InChI InChI=1S/C27H24N8O2S2/c1-17-12-13-20(28-24(36)30-26-34-32-22(38-26)14-18-8-4-2-5-9-18)16-21(17)29-25(37)31-27-35-33-23(39-27)15-19-10-6-3-7-11-19/h2-13,16H,14-15H2,1H3,(H2,28,30,34,36)(H2,29,31,35,37)
InChIKey NWRJRGWDOQXMJX-UHFFFAOYSA-N
Molecular Weight 556.663 g/mol
SMILES C=1(SC(CC2=CC=CC=C2)=NN1)NC(NC1=CC(NC(NC=2SC(CC3=CC=CC=C3)=NN2)=O)=CC=C1C)=O