Structure & Deep Data of (2-Benzothiazolyl)-guanidine (C8H8N4S)
Identification of (2-Benzothiazolyl)-guanidine Chemical Compound
Chemical Formula | C8H8N4S |
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Molecular Weight | 192.24092 g/mol |
IUPAC Name | 2-(1,3-benzothiazol-2-yl)guanidine |
SMILES String | NC(N)=Nc2nc1ccccc1s2 |
InChI | InChI=1S/C8H8N4S/c9-7(10)12-8-11-5-3-1-2-4-6(5)13-8/h1-4H,(H4,9,10,11,12) |
InChIKey | QMHWARSFUCGBJK-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 (2-Benzothiazolyl)-guanidine molecule contains a total of 22 bond(s). There are 14 non-H bond(s), 11 multiple bond(s), 1 rotatable bond(s), 1 double bond(s), 10 aromatic bond(s), 1 five-membered ring(s), 1 six-membered ring(s), 1 nine-membered ring(s), 1 guanidine derivative(s), 2 primary amine(s) (aliphatic), and 1 Thiazole(s). Images of the chemical structure of (2-Benzothiazolyl)-guanidine are given below:
The 2D chemical structure image of (2-Benzothiazolyl)-guanidine is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of (2-Benzothiazolyl)-guanidine 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 (2-Benzothiazolyl)-guanidine 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 (2-Benzothiazolyl)-guanidine. 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 (2-Benzothiazolyl)-guanidine is provided here.
The (2-Benzothiazolyl)-guanidine 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 (2-Benzothiazolyl)-guanidine 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 (2-Benzothiazolyl)-guanidine 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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- CAS #: 64-17-5
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying (2-Benzothiazolyl)-guanidine Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of (2-Benzothiazolyl)-guanidine
The SMILES string of (2-Benzothiazolyl)-guanidine is NC(N)=Nc2nc1ccccc1s2, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the (2-Benzothiazolyl)-guanidine.
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Structure Data File (SDF/MOL File) of (2-Benzothiazolyl)-guanidine
The structure data file (SDF/MOL File) of (2-Benzothiazolyl)-guanidine is available for download in the SDF page of (2-Benzothiazolyl)-guanidine, which provides the information about the atoms, bonds, connectivity and coordinates of (2-Benzothiazolyl)-guanidine. The (2-Benzothiazolyl)-guanidine structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of (2-Benzothiazolyl)-guanidine
The molecular formula of (2-Benzothiazolyl)-guanidine is available in chemical formula page of (2-Benzothiazolyl)-guanidine, 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 (2-Benzothiazolyl)-guanidine
The molecular weight of (2-Benzothiazolyl)-guanidine is available in molecular weight page of (2-Benzothiazolyl)-guanidine, 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 (2-Benzothiazolyl)-guanidine
The (2-Benzothiazolyl)-guanidine compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of (2-Benzothiazolyl)-guanidine including the various registry numbers, if available:
- BRD-K25881146-001-01-2
- R1474
- N-(1,3-Benzothiazol-2-yl)guanidine #
- GUANIDINE,N-2-BENZOTHIAZOLYL-
- MFCD00022863
- 1-(Benzo[d]Thiazol-2-yl)guanidine
- ZX-AN037720
- HMS1482A14
- 2-BENZOTHIAZOLYL-GUANIDINE
- TOS-BB-1278
- 1-(2-Benzothiazolyl)guanidine
- Cambridge id 5301307
- (2-Benzothiazolyl)guanidine
- 2-benzothiazolylguanidine
- aminobenzothiazol-2-ylcarboxamidine
- 1-(1,3-benzothiazol-2-yl)guanidine
- Guanidine, 2-benzothiazolyl-
- GUANIDINE, (2-BENZOTHIAZOLYL)-
- Benzothiazole guanidine
- Benzothiazol-2-ylguanidine
- 2582-07-2
- N-1,3-benzothiazol-2-ylguanidine
- (2-Benzothiazolyl)-guanidine
(2-Benzothiazolyl)-guanidine Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of (2-Benzothiazolyl)-guanidine? |
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C8H8N4S |
How many atoms and what are the elements included the (2-Benzothiazolyl)-guanidine molecule? |
21 atom(s) - 8 Hydrogen atom(s), 8 Carbon atom(s), 4 Nitrogen atom(s), and 1 Sulfur atom(s) |
How many chemical bonds and what kind of bonds are included the (2-Benzothiazolyl)-guanidine structure? |
22 bond(s) - 14 non-H bond(s), 11 multiple bond(s), 1 rotatable bond(s), 1 double bond(s), 10 aromatic bond(s), 1 five-membered ring(s), 1 six-membered ring(s), 1 nine-membered ring(s), 1 guanidine derivative(s), 2 primary amine(s) (aliphatic), and 1 Thiazole(s) |
What’s the (2-Benzothiazolyl)-guanidine’s molecular weight? |
192.24092 g/mol |
What’s the SMILES code of (2-Benzothiazolyl)-guanidine? |
NC(N)=Nc2nc1ccccc1s2 |
What’s the InChI string of (2-Benzothiazolyl)-guanidine? |
InChI=1S/C8H8N4S/c9-7(10)12-8-11-5-3-1-2-4-6(5)13-8/h1-4H,(H4,9,10,11,12) |
What’s the InChIKey code of (2-Benzothiazolyl)-guanidine? |
QMHWARSFUCGBJK-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).