Structure of Thiourocanic acid (C6H6N2O2S)
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Chemical Formula | C6H6N2O2S |
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Molecular Weight | 170.18904 g/mol |
IUPAC Name | (2E)-3-(2-sulfanylidene-2,3-dihydro-1H-imidazol-4-yl)prop-2-enoic acid |
SMILES String | OC(=O)C=Cc1c[nH]c(=S)[nH]1 |
InChI | InChI=1S/C6H6N2O2S/c9-5(10)2-1-4-3-7-6(11)8-4/h1-3H,(H,9,10)(H2,7,8,11)/b2-1+ |
InChIKey | ZBKFFCZXHBPGFK-OWOJBTEDSA-N |
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Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Thiourocanic acid molecule contains a total of 17 bond(s). There are 11 non-H bond(s), 4 multiple bond(s), 2 rotatable bond(s), 4 double bond(s), 1 five-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 urea (-thio) derivative(s), and 1 hydroxyl group(s). Images of the chemical structure of Thiourocanic acid are given below:
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The 2D chemical structure image of Thiourocanic acid is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Thiourocanic 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 Thiourocanic 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 Thiourocanic 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 Thiourocanic acid is provided here.
The Thiourocanic 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 Thiourocanic 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 Thiourocanic 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.
Search Another Chemical Structure
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- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Additional Information for Identifying Thiourocanic acid Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of Thiourocanic acid
The SMILES string of Thiourocanic acid is OC(=O)C=Cc1c[nH]c(=S)[nH]1, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Thiourocanic acid.
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Structure Data File (SDF/MOL File) of Thiourocanic acid
The structure data file (SDF/MOL File) of Thiourocanic acid is available for download in the SDF page of Thiourocanic acid, which provides the information about the atoms, bonds, connectivity and coordinates of Thiourocanic acid. The Thiourocanic acid structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of Thiourocanic acid
The molecular formula of Thiourocanic acid is available in chemical formula page of Thiourocanic 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 Thiourocanic acid
The molecular weight of Thiourocanic acid is available in molecular weight page of Thiourocanic 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 Thiourocanic acid
The Thiourocanic 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 Thiourocanic acid including the various registry numbers, if available:
- (E)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)prop-2-enoic acid
- (E)-3-(2-thioxo-1,3-dihydroimidazol-4-yl)prop-2-enoic acid
- 6736-42-1
- Thiourocanic acid
Thiourocanic acid Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of Thiourocanic acid? |
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C6H6N2O2S |
How many atoms and what are the elements included the Thiourocanic acid molecule? |
17 atom(s) - 6 Hydrogen atom(s), 6 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 Thiourocanic acid structure? |
17 bond(s) - 11 non-H bond(s), 4 multiple bond(s), 2 rotatable bond(s), 4 double bond(s), 1 five-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 urea (-thio) derivative(s), and 1 hydroxyl group(s) |
What’s the Thiourocanic acid’s molecular weight? |
170.18904 g/mol |
What’s the SMILES code of Thiourocanic acid? |
OC(=O)C=Cc1c[nH]c(=S)[nH]1 |
What’s the InChI string of Thiourocanic acid? |
InChI=1S/C6H6N2O2S/c9-5(10)2-1-4-3-7-6(11)8-4/h1-3H,(H,9,10)(H2,7,8,11)/b2-1+ |
What’s the InChIKey code of Thiourocanic acid? |
ZBKFFCZXHBPGFK-OWOJBTEDSA-N |