SDF/Mol File of 1,3-Diallylurea (C7H12N2O)
Identification of 1,3-Diallylurea Chemical Compound
| Chemical Formula | C7H12N2O |
|---|---|
| Molecular Weight | 140.18298 g/mol |
| IUPAC Name | 1,3-bis(prop-2-en-1-yl)urea |
| SMILES String | C=CCNC(=O)NCC=C |
| InChI | InChI=1S/C7H12N2O/c1-3-5-8-7(10)9-6-4-2/h3-4H,1-2,5-6H2,(H2,8,9,10) |
| InChIKey | QRWVOJLTHSRPOA-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 1,3-Diallylurea 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 1,3-Diallylurea 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
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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 1,3-Diallylurea Molecule
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Chemical structure of 1,3-Diallylurea
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1,3-Diallylurea is available in chemical structure page of 1,3-Diallylurea, 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 1,3-Diallylurea
The molecular weight of 1,3-Diallylurea is available in molecular weight page of 1,3-Diallylurea, 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 1,3-Diallylurea
The chemical formula of 1,3-Diallylurea is given in chemical formula page of 1,3-Diallylurea, 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 1,3-Diallylurea
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1,3-Diallylurea is:
InChI=1S/C7H12N2O/c1-3-5-8-7(10)9-6-4-2/h3-4H,1-2,5-6H2,(H2,8,9,10)
It can provide a standard way to encode the molecular information of 1,3-Diallylurea 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 1,3-Diallylurea is:
InChIKey=QRWVOJLTHSRPOA-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 1,3-Diallylurea, but it needs to be linked to the full InChI to get back to the original structure of the 1,3-Diallylurea since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 1,3-Diallylurea
The 1,3-Diallylurea compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1,3-Diallylurea including the registry numbers are listed below, if available:
- C-34677
- BBV-38393239
- AR-1B6777
- KST-1B1205
- I14-46728
- J-011507
- N-prop-2-enyl(prop-2-enylamino)carboxamide
- Urea, N,N'-di-2-propenyl- (9CI)
- Urea, 1,3-diallyl- (8CI)
- 1,3-bis(prop-2-enyl)urea
- N,N'-Bis(2-propenyl)urea
- LXM0XY469I
- 1,3-Diallylurea, 98%
- Urea,N'-di-2-propenyl-
- N,N'-Di-2-propenylurea
- DIALLYL UREA
- Urea,3-diallyl-
- Diallyl-urea
- Sinapoline
- Urea,N,N'-di-2-propen-1-yl-
- Urea, N,N'-di-2-propenyl-
- Urea, 1,3-diallyl-
- 1801-72-5
- N,N'-Diallylurea
- 1,3-Diallylurea
1,3-Diallylurea Identification Summary Frequently Asked Questions (FAQs)
| What’s the 1,3-Diallylurea formula? |
|---|
| C7H12N2O |
| How many atoms and what elements are included in the 1,3-Diallylurea molecule? |
| 22 atom(s) - 12 Hydrogen atom(s), 7 Carbon atom(s), 2 Nitrogen atom(s), and 1 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the 1,3-Diallylurea structure? |
| 21 bond(s) - 9 non-H bond(s), 3 multiple bond(s), 4 rotatable bond(s), 3 double bond(s), and 1 urea (-thio) derivative(s) |
| What’s the 1,3-Diallylurea’s molar mass? |
| 140.18298 g/mol |
| What’s the SMILES structure of 1,3-Diallylurea? |
| C=CCNC(=O)NCC=C |
| What’s the InChI code of 1,3-Diallylurea? |
| InChI=1S/C7H12N2O/c1-3-5-8-7(10)9-6-4-2/h3-4H,1-2,5-6H2,(H2,8,9,10) |
| What’s the InChIKey format of 1,3-Diallylurea? |
| QRWVOJLTHSRPOA-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).