SDF/Mol File of O-Tolylthiourea (C8H10N2S)
Identification of O-Tolylthiourea Chemical Compound
| Chemical Formula | C8H10N2S |
|---|---|
| Molecular Weight | 166.2434 g/mol |
| IUPAC Name | (2-methylphenyl)thiourea |
| SMILES String | Cc1ccccc1NC(N)=S |
| InChI | InChI=1S/C8H10N2S/c1-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3,(H3,9,10,11) |
| InChIKey | ACLZYRNSDLQOIA-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of o-Tolylthiourea is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of o-Tolylthiourea molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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- CAS #: 64-17-5
- Formula: C2H5OH
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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 O-Tolylthiourea Molecule
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Chemical structure of o-Tolylthiourea
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of o-Tolylthiourea is available in chemical structure page of o-Tolylthiourea, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of o-Tolylthiourea
The molecular weight of o-Tolylthiourea is available in molecular weight page of o-Tolylthiourea, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of o-Tolylthiourea
The chemical formula of o-Tolylthiourea is given in chemical formula page of o-Tolylthiourea, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of o-Tolylthiourea
An alternative way of expressing structural information in text format is InChI. The full standard InChI of o-Tolylthiourea is:
InChI=1S/C8H10N2S/c1-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
It can provide a standard way to encode the molecular information of o-Tolylthiourea 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 o-Tolylthiourea is:
InChIKey=ACLZYRNSDLQOIA-UHFFFAOYSA-N
The InChIKey may allow easier web searches for o-Tolylthiourea, but it needs to be linked to the full InChI to get back to the original structure of the o-Tolylthiourea since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of o-Tolylthiourea
The o-Tolylthiourea compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of o-Tolylthiourea including the registry numbers are listed below, if available:
- o-Tolyl-thiourea
- C-04810
- BBV-209470
- 64284-23-7
- 5Q5
- Z199467218
- 2-(4-Methoxycyclohex-1-enyl)-4,4,5,5-tetramethyl-1
- W-105152
- I01-2917
- A833254
- EN300-28847
- T8039
- I549
- RTR-021178
- MFCD00041162
- BDBM50356167
- ANW-33827
- HMS566C18
- 4K71RZN35H
- Thiourea, (methylphenyl)-
- o-methyl phenyl thiourea
- 2-thio-1-o-tolylurea
- 1-o-tolylthiourea
- o-toluylthiourea
- F0777-0580
- Amino[(2-methylphenyl)amino]methane-1-thione
- Thiourea, N-(2-methylphenyl)-
- Thiourea, 1-(2-tolyl)-
- 2-Methylphenylthiourea
- 1-(o-tolyl)thiourea
- Urea, 2-thio-1-o-tolyl-
- Thiourea, (2-methylphenyl)-
- 1-o-Tolyl-2-thiourea
- 1-(2-Methylphenyl)-2-thiourea
- 2-Tolylthiourea
- 1-(2-Methylphenyl)thiourea
- N-(2-METHYLPHENYL)THIOUREA
- N-(o-Tolyl)thiourea
- 614-78-8
- o-Tolylthiourea
O-Tolylthiourea Identification Summary Frequently Asked Questions (FAQs)
| What’s the o-Tolylthiourea formula? |
|---|
| C8H10N2S |
| How many atoms and what elements are included in the o-Tolylthiourea molecule? |
| 21 atom(s) - 10 Hydrogen atom(s), 8 Carbon atom(s), 2 Nitrogen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what kind of bonds are in the o-Tolylthiourea structure? |
| 21 bond(s) - 11 non-H bond(s), 7 multiple bond(s), 1 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 urea (-thio) derivative(s) |
| What’s the o-Tolylthiourea’s molar mass? |
| 166.2434 g/mol |
| What’s the SMILES structure of o-Tolylthiourea? |
| Cc1ccccc1NC(N)=S |
| What’s the InChI code of o-Tolylthiourea? |
| InChI=1S/C8H10N2S/c1-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3,(H3,9,10,11) |
| What’s the InChIKey format of o-Tolylthiourea? |
| ACLZYRNSDLQOIA-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).