Formula of 3-[(hydrazinocarbonothioyl)amino]benzoic acid (C8H9N3O2S)
Identification of 3-[(hydrazinocarbonothioyl)amino]benzoic acid Chemical Compound
![2D chemical structure image of 3-[(hydrazinocarbonothioyl)amino]benzoic acid](http://static.molinstincts.com/compound_common/3-hydrazinocarbonothioyl-amino-benzoic-acid-2D-structure-CT1083045509.png)
| Chemical Formula | C8H9N3O2S |
|---|---|
| Molecular Weight | 211.24096 g/mol |
| IUPAC Name | 3-[(aminocarbamothioyl)amino]benzoic acid |
| SMILES String | NNC(=S)Nc1cccc(c1)C(O)=O |
| InChI | InChI=1S/C8H9N3O2S/c9-11-8(14)10-6-3-1-2-5(4-6)7(12)13/h1-4H,9H2,(H,12,13)(H2,10,11,14) |
| InChIKey | NURGLFIQOUIBTI-UHFFFAOYSA-N |
Chemical Formula Description
The 3-[(hydrazinocarbonothioyl)amino]benzoic acid molecule contains a total of 23 atom(s). There are 9 Hydrogen atom(s), 8 Carbon atom(s), 3 Nitrogen atom(s), 2 Oxygen atom(s), and 1 Sulfur atom(s). A chemical formula of 3-[(hydrazinocarbonothioyl)amino]benzoic acid can therefore be written as:
C8H9N3O2S
The chemical formula of 3-[(hydrazinocarbonothioyl)amino]benzoic acid shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
![3D chemical structure image of 3-[(hydrazinocarbonothioyl)amino]benzoic acid](http://static.molinstincts.com/compound_3d/3-hydrazinocarbonothioyl-amino-benzoic-acid-3D-structure-CT1083045509.png)
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Additional Information for Identifying 3-[(hydrazinocarbonothioyl)amino]benzoic acid Molecule
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Structure Data File (SDF/MOL File) of 3-[(hydrazinocarbonothioyl)amino]benzoic acid
The structure data file (SDF/MOL File) of 3-[(hydrazinocarbonothioyl)amino]benzoic acid is available for download in the SDF page of 3-[(hydrazinocarbonothioyl)amino]benzoic acid providing the information about the atoms, bonds, connectivity and coordinates of 3-[(hydrazinocarbonothioyl)amino]benzoic acid, which is not completely available in the chemical formula representation. The 3-[(hydrazinocarbonothioyl)amino]benzoic acid structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of 3-[(hydrazinocarbonothioyl)amino]benzoic acid
The chemical structure image of 3-[(hydrazinocarbonothioyl)amino]benzoic acid is available in chemical structure page of 3-[(hydrazinocarbonothioyl)amino]benzoic acid, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of 3-[(hydrazinocarbonothioyl)amino]benzoic acid and the chemical bonds that hold the atoms together.
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Molecular weight of 3-[(hydrazinocarbonothioyl)amino]benzoic acid
The molecular weight of 3-[(hydrazinocarbonothioyl)amino]benzoic acid is available in molecular weight page of 3-[(hydrazinocarbonothioyl)amino]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 specified in the chemical formula of 3-[(hydrazinocarbonothioyl)amino]benzoic acid.
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InChI (IUPAC International Chemical Identifier) information of 3-[(hydrazinocarbonothioyl)amino]benzoic acid
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 3-[(hydrazinocarbonothioyl)amino]benzoic acid is:
InChI=1S/C8H9N3O2S/c9-11-8(14)10-6-3-1-2-5(4-6)7(12)13/h1-4H,9H2,(H,12,13)(H2,10,11,14)
It can provide a standard way to encode the molecular information of 3-[(hydrazinocarbonothioyl)amino]benzoic acid to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 3-[(hydrazinocarbonothioyl)amino]benzoic acid is:
InChIKey=NURGLFIQOUIBTI-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 3-[(hydrazinocarbonothioyl)amino]benzoic acid, but it needs to be linked to the full InChI to get back to the original structure of the 3-[(hydrazinocarbonothioyl)amino]benzoic acid since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 3-[(hydrazinocarbonothioyl)amino]benzoic acid
The 3-[(hydrazinocarbonothioyl)amino]benzoic acid compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 3-[(hydrazinocarbonothioyl)amino]benzoic acid including the registry numbers is given below, if available:
- 3-[(hydrazinylcarbonothioyl)amino]benzoic acid
- 3-[(hydrazinothioxomethyl)amino]benzoic acid
- 4-(3-carboxyphenyl)-3-thiosemicarbazide
- 3-(Hydrazinecarbothioamido)benzoic acid
- MFCD11696452
- ZX-AN004050
- ALBB-004080
- Benzoic acid, 3-[(hydrazinothioxomethyl)amino]-
- 88114-33-4
- 3-[(hydrazinocarbonothioyl)amino]benzoic acid
- 3-[(Hydrazinecarbothioyl)amino]benzoic acid
3-[(hydrazinocarbonothioyl)amino]benzoic acid Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 3-[(hydrazinocarbonothioyl)amino]benzoic acid? |
|---|
| C8H9N3O2S |
| How many atoms and what are they in the 3-[(hydrazinocarbonothioyl)amino]benzoic acid structure? |
| 23 atom(s) - 9 Hydrogen atom(s), 8 Carbon atom(s), 3 Nitrogen atom(s), 2 Oxygen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what are they in the 3-[(hydrazinocarbonothioyl)amino]benzoic acid structure? |
| 23 bond(s) - 14 non-H bond(s), 8 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 carboxylic acid(s) (aromatic), 1 urea (-thio) derivative(s), 1 N hydrazine(s), and 1 hydroxyl group(s) |
| What’s the molecular weight of 3-[(hydrazinocarbonothioyl)amino]benzoic acid? |
| 211.24096 g/mol |
| What’s the SMILES string of 3-[(hydrazinocarbonothioyl)amino]benzoic acid? |
| NNC(=S)Nc1cccc(c1)C(O)=O |
| What’s the InChI of 3-[(hydrazinocarbonothioyl)amino]benzoic acid? |
| InChI=1S/C8H9N3O2S/c9-11-8(14)10-6-3-1-2-5(4-6)7(12)13/h1-4H,9H2,(H,12,13)(H2,10,11,14) |
| What’s the InChIKey of 3-[(hydrazinocarbonothioyl)amino]benzoic acid? |
| NURGLFIQOUIBTI-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).