SDF/Mol File of CARBETAMIDE (C12H16N2O3)
Identification of CARBETAMIDE Chemical Compound
Chemical Formula | C12H16N2O3 |
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Molecular Weight | 236.26704 g/mol |
IUPAC Name | (1S)-1-(ethylcarbamoyl)ethyl N-phenylcarbamate |
SMILES String | CCNC(=O)C(C)OC(=O)Nc1ccccc1 |
InChI | InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m0/s1 |
InChIKey | AMRQXHFXNZFDCH-VIFPVBQESA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of CARBETAMIDE 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 CARBETAMIDE 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.
chemical table area
Search Another SDF·MOL File
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Input example for Ethanol:
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- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying CARBETAMIDE Molecule
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Chemical structure of CARBETAMIDE
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of CARBETAMIDE is available in chemical structure page of CARBETAMIDE, 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 CARBETAMIDE
The molecular weight of CARBETAMIDE is available in molecular weight page of CARBETAMIDE, 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 CARBETAMIDE
The chemical formula of CARBETAMIDE is given in chemical formula page of CARBETAMIDE, 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 CARBETAMIDE
An alternative way of expressing structural information in text format is InChI. The full standard InChI of CARBETAMIDE is:
InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m0/s1
It can provide a standard way to encode the molecular information of CARBETAMIDE 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 CARBETAMIDE is:
InChIKey=AMRQXHFXNZFDCH-VIFPVBQESA-N
The InChIKey may allow easier web searches for CARBETAMIDE, but it needs to be linked to the full InChI to get back to the original structure of the CARBETAMIDE since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of CARBETAMIDE
The CARBETAMIDE compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of CARBETAMIDE including the registry numbers are listed below, if available:
- PROPANAMIDE,N-ETHYL-2-[[(PHENYLAMINO)CARBONYL]OXY]-, (2R)-
- [(2S)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate
- (2R)-(-)-1-(Ethylamino)-1-oxoprop-2-yl phenylcarbamate
- (2S)-1-(ethylamino)-1-oxopropan-2-yl phenylcarbamate
- 16118-49-3
- CARBETAMIDE
CARBETAMIDE Identification Summary Frequently Asked Questions (FAQs)
What’s the CARBETAMIDE formula? |
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C12H16N2O3 |
How many atoms and what elements are included in the CARBETAMIDE molecule? |
33 atom(s) - 16 Hydrogen atom(s), 12 Carbon atom(s), 2 Nitrogen atom(s), and 3 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the CARBETAMIDE structure? |
33 bond(s) - 17 non-H bond(s), 8 multiple bond(s), 5 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 secondary amide(s) (aliphatic), and 1 (thio-) carbamate(s) (aromatic) |
What’s the CARBETAMIDE’s molar mass? |
236.26704 g/mol |
What’s the SMILES structure of CARBETAMIDE? |
CCNC(=O)C(C)OC(=O)Nc1ccccc1 |
What’s the InChI code of CARBETAMIDE? |
InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m0/s1 |
What’s the InChIKey format of CARBETAMIDE? |
AMRQXHFXNZFDCH-VIFPVBQESA-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).