Structure & Deep Data of 4-(3-allylthioureido)benzoic acid (C11H12N2O2S)
Identification of 4-(3-allylthioureido)benzoic acid Chemical Compound
| Chemical Formula | C11H12N2O2S |
|---|---|
| Molecular Weight | 236.29018 g/mol |
| IUPAC Name | 4-{[(prop-2-en-1-yl)carbamothioyl]amino}benzoic acid |
| SMILES String | OC(=O)c1ccc(NC(=S)NCC=C)cc1 |
| InChI | InChI=1S/C11H12N2O2S/c1-2-7-12-11(16)13-9-5-3-8(4-6-9)10(14)15/h2-6H,1,7H2,(H,14,15)(H2,12,13,16) |
| InChIKey | GYUVRZXGVDBGSA-UHFFFAOYSA-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 4-(3-allylthioureido)benzoic acid molecule contains a total of 28 bond(s). There are 16 non-H bond(s), 9 multiple bond(s), 4 rotatable bond(s), 3 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 carboxylic acid(s) (aromatic), 1 urea (-thio) derivative(s), and 1 hydroxyl group(s). Images of the chemical structure of 4-(3-allylthioureido)benzoic acid are given below:
The 2D chemical structure image of 4-(3-allylthioureido)benzoic acid is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 4-(3-allylthioureido)benzoic acid 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 4-(3-allylthioureido)benzoic acid 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 4-(3-allylthioureido)benzoic acid. 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 4-(3-allylthioureido)benzoic acid is provided here.
The 4-(3-allylthioureido)benzoic acid 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 4-(3-allylthioureido)benzoic acid 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 4-(3-allylthioureido)benzoic acid 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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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 4-(3-allylthioureido)benzoic acid Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 4-(3-allylthioureido)benzoic acid
The SMILES string of 4-(3-allylthioureido)benzoic acid is OC(=O)c1ccc(NC(=S)NCC=C)cc1, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 4-(3-allylthioureido)benzoic acid.
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Structure Data File (SDF/MOL File) of 4-(3-allylthioureido)benzoic acid
The structure data file (SDF/MOL File) of 4-(3-allylthioureido)benzoic acid is available for download in the SDF page of 4-(3-allylthioureido)benzoic acid, which provides the information about the atoms, bonds, connectivity and coordinates of 4-(3-allylthioureido)benzoic acid. The 4-(3-allylthioureido)benzoic acid structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 4-(3-allylthioureido)benzoic acid
The molecular formula of 4-(3-allylthioureido)benzoic acid is available in chemical formula page of 4-(3-allylthioureido)benzoic acid, 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 4-(3-allylthioureido)benzoic acid
The molecular weight of 4-(3-allylthioureido)benzoic acid is available in molecular weight page of 4-(3-allylthioureido)benzoic acid, 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 4-(3-allylthioureido)benzoic acid
The 4-(3-allylthioureido)benzoic acid compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 4-(3-allylthioureido)benzoic acid including the various registry numbers, if available:
- 4-{[(prop-2-enylamino)thioxomethyl]amino}benzoic acid
- 4-(prop-2-enylcarbamothioylamino)benzoic acid
- CS-B0253
- Benzoic acid, 4-[[(2-propenylamino)thioxomethyl]amino]-
- 1142-29-6
- 4-(3-allylthioureido)benzoic acid
4-(3-allylthioureido)benzoic acid Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 4-(3-allylthioureido)benzoic acid? |
|---|
| C11H12N2O2S |
| How many atoms and what are the elements included the 4-(3-allylthioureido)benzoic acid molecule? |
| 28 atom(s) - 12 Hydrogen atom(s), 11 Carbon atom(s), 2 Nitrogen atom(s), 2 Oxygen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what kind of bonds are included the 4-(3-allylthioureido)benzoic acid structure? |
| 28 bond(s) - 16 non-H bond(s), 9 multiple bond(s), 4 rotatable bond(s), 3 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 carboxylic acid(s) (aromatic), 1 urea (-thio) derivative(s), and 1 hydroxyl group(s) |
| What’s the 4-(3-allylthioureido)benzoic acid’s molecular weight? |
| 236.29018 g/mol |
| What’s the SMILES code of 4-(3-allylthioureido)benzoic acid? |
| OC(=O)c1ccc(NC(=S)NCC=C)cc1 |
| What’s the InChI string of 4-(3-allylthioureido)benzoic acid? |
| InChI=1S/C11H12N2O2S/c1-2-7-12-11(16)13-9-5-3-8(4-6-9)10(14)15/h2-6H,1,7H2,(H,14,15)(H2,12,13,16) |
| What’s the InChIKey code of 4-(3-allylthioureido)benzoic acid? |
| GYUVRZXGVDBGSA-UHFFFAOYSA-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).