Structure & Deep Data of 5,7-dibromo-2-tetralone thiosemicarbazone (C11H11Br2N3S)
Identification of 5,7-dibromo-2-tetralone thiosemicarbazone Chemical Compound
| Chemical Formula | C11H11Br2N3S |
|---|---|
| Molecular Weight | 376.901996 g/mol |
| IUPAC Name | [(E)-(5,7-dibromo-3,4-dihydro-1H-naphthalen-2-ylidene)amino]thiourea |
| SMILES String | NC(=S)NN=C2CCc1c(Br)cc(Br)cc1C2 |
| InChI | InChI=1S/C11H11Br2N3S/c12-7-3-6-4-8(15-16-11(14)17)1-2-9(6)10(13)5-7/h3,5H,1-2,4H2,(H3,14,16,17)/b15-8+ |
| InChIKey | CCXJQDZFHFCAQY-OVCLIPMQSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 5,7-dibromo-2-tetralone thiosemicarbazone molecule contains a total of 29 bond(s). There are 18 non-H bond(s), 8 multiple bond(s), 1 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 1 ten-membered ring(s), 1 urea (-thio) derivative(s), and 1 hydrazone(s). Images of the chemical structure of 5,7-dibromo-2-tetralone thiosemicarbazone are given below:
The 2D chemical structure image of 5,7-dibromo-2-tetralone thiosemicarbazone is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 5,7-dibromo-2-tetralone thiosemicarbazone are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of 5,7-dibromo-2-tetralone thiosemicarbazone is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of 5,7-dibromo-2-tetralone thiosemicarbazone. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of 5,7-dibromo-2-tetralone thiosemicarbazone is provided here.
The 5,7-dibromo-2-tetralone thiosemicarbazone molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the 5,7-dibromo-2-tetralone thiosemicarbazone molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of 5,7-dibromo-2-tetralone thiosemicarbazone can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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Additional Information for Identifying 5,7-dibromo-2-tetralone thiosemicarbazone Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 5,7-dibromo-2-tetralone thiosemicarbazone
The SMILES string of 5,7-dibromo-2-tetralone thiosemicarbazone is NC(=S)NN=C2CCc1c(Br)cc(Br)cc1C2, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 5,7-dibromo-2-tetralone thiosemicarbazone.
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Structure Data File (SDF/MOL File) of 5,7-dibromo-2-tetralone thiosemicarbazone
The structure data file (SDF/MOL File) of 5,7-dibromo-2-tetralone thiosemicarbazone is available for download in the SDF page of 5,7-dibromo-2-tetralone thiosemicarbazone, which provides the information about the atoms, bonds, connectivity and coordinates of 5,7-dibromo-2-tetralone thiosemicarbazone. The 5,7-dibromo-2-tetralone thiosemicarbazone structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 5,7-dibromo-2-tetralone thiosemicarbazone
The molecular formula of 5,7-dibromo-2-tetralone thiosemicarbazone is available in chemical formula page of 5,7-dibromo-2-tetralone thiosemicarbazone, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of 5,7-dibromo-2-tetralone thiosemicarbazone
The molecular weight of 5,7-dibromo-2-tetralone thiosemicarbazone is available in molecular weight page of 5,7-dibromo-2-tetralone thiosemicarbazone, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of 5,7-dibromo-2-tetralone thiosemicarbazone
The 5,7-dibromo-2-tetralone thiosemicarbazone compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 5,7-dibromo-2-tetralone thiosemicarbazone including the various registry numbers, if available:
- 1131455-78-1
- 5,7-dibromo-2-tetralone thiosemicarbazone
5,7-dibromo-2-tetralone thiosemicarbazone Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 5,7-dibromo-2-tetralone thiosemicarbazone? |
|---|
| C11H11Br2N3S |
| How many atoms and what are the elements included the 5,7-dibromo-2-tetralone thiosemicarbazone molecule? |
| 28 atom(s) - 11 Hydrogen atom(s), 11 Carbon atom(s), 3 Nitrogen atom(s), 1 Sulfur atom(s), and 2 Bromine atom(s) |
| How many chemical bonds and what kind of bonds are included the 5,7-dibromo-2-tetralone thiosemicarbazone structure? |
| 29 bond(s) - 18 non-H bond(s), 8 multiple bond(s), 1 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 1 ten-membered ring(s), 1 urea (-thio) derivative(s), and 1 hydrazone(s) |
| What’s the 5,7-dibromo-2-tetralone thiosemicarbazone’s molecular weight? |
| 376.901996 g/mol |
| What’s the SMILES code of 5,7-dibromo-2-tetralone thiosemicarbazone? |
| NC(=S)NN=C2CCc1c(Br)cc(Br)cc1C2 |
| What’s the InChI string of 5,7-dibromo-2-tetralone thiosemicarbazone? |
| InChI=1S/C11H11Br2N3S/c12-7-3-6-4-8(15-16-11(14)17)1-2-9(6)10(13)5-7/h3,5H,1-2,4H2,(H3,14,16,17)/b15-8+ |
| What’s the InChIKey code of 5,7-dibromo-2-tetralone thiosemicarbazone? |
| CCXJQDZFHFCAQY-OVCLIPMQSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).