Home Structure This Compound
loading

Structure of Thiourocanic acid (C6H6N2O2S)

Powered by CC-DPS Delivering 2,100+ Information Sets per Compound.

2D chemical structure image of Thiourocanic acid
Chemical Formula C6H6N2O2S
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
Citation CC-DPS (Chemical Compounds Deep Profiling Services; https://www.cc-dps.com) powered by 41 patented QSQN technology based on Quantum Chemistry, Statistical Thermodynamics, Quantitative Structure-Property Relationship (QSPR), and Neural Network.

Content on this page is sourced from CC-DPS (Chemical Compounds Deep Profiling Services), which provides more than 2,100 additional essential information sets for each chemical compound. Discover CC-DPS

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:

2D chemical structure image of Thiourocanic acid
2-dimensional (2D) chemical structure image of Thiourocanic acid
3D chemical structure image of Thiourocanic acid
3-dimensional (3D) chemical structure image of Thiourocanic acid

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

Enter another compound to search for chemical structure:

Input a chemical compound consisting of C, H, N, O, S, F, Cl, Br, I, Si, P, and/or As atom(s)

Input example for Ethanol:

  • 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

  • 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?
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