![Ethyl 2-({[(2-bromobenzoyl)amino]carbothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate](/api/spectrum/DSOUiMj6Toy/structure.png?h=300&w=458 "Ethyl 2-({[(2-bromobenzoyl)amino]carbothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate")
| SpectraBase Compound ID | 3HHsnRs1JO2 |
|---|---|
| InChI | InChI=1S/C19H19BrN2O3S2/c1-2-25-18(24)15-12-8-4-6-10-14(12)27-17(15)22-19(26)21-16(23)11-7-3-5-9-13(11)20/h3,5,7,9H,2,4,6,8,10H2,1H3,(H2,21,22,23,26) |
| InChIKey | KVIJIIDRDHYEBN-UHFFFAOYSA-N |
| Mol Weight | 467.4 g/mol |
| Molecular Formula | C19H19BrN2O3S2 |
| Exact Mass | 466.002048 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DSOUiMj6Toy |
|---|---|
| Name | Ethyl 2-({[(2-bromobenzoyl)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 | 466.002047825 u |
| Formula | C19H19BrN2O3S2 |
| InChI | InChI=1S/C19H19BrN2O3S2/c1-2-25-18(24)15-12-8-4-6-10-14(12)27-17(15)22-19(26)21-16(23)11-7-3-5-9-13(11)20/h3,5,7,9H,2,4,6,8,10H2,1H3,(H2,21,22,23,26) |
| InChIKey | KVIJIIDRDHYEBN-UHFFFAOYSA-N |
| Molecular Weight | 467.396 g/mol |
| SMILES | N(C1=C(C=2CCCCC2S1)C(=O)OCC)C(NC(C1=C(Br)C=CC=C1)=O)=S |