SDF/Mol File of 1,3-Dipropylurea (C7H16N2O)
Identification of 1,3-Dipropylurea Chemical Compound
Chemical Formula | C7H16N2O |
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Molecular Weight | 144.21474 g/mol |
IUPAC Name | 1,3-dipropylurea |
SMILES String | CCCNC(=O)NCCC |
InChI | InChI=1S/C7H16N2O/c1-3-5-8-7(10)9-6-4-2/h3-6H2,1-2H3,(H2,8,9,10) |
InChIKey | AWHORBWDEKTQAX-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 1,3-Dipropylurea 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-Dipropylurea 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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Search Another SDF·MOL 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 1,3-Dipropylurea Molecule
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Chemical structure of 1,3-Dipropylurea
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1,3-Dipropylurea is available in chemical structure page of 1,3-Dipropylurea, 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-Dipropylurea
The molecular weight of 1,3-Dipropylurea is available in molecular weight page of 1,3-Dipropylurea, 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-Dipropylurea
The chemical formula of 1,3-Dipropylurea is given in chemical formula page of 1,3-Dipropylurea, 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-Dipropylurea
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1,3-Dipropylurea is:
InChI=1S/C7H16N2O/c1-3-5-8-7(10)9-6-4-2/h3-6H2,1-2H3,(H2,8,9,10)
It can provide a standard way to encode the molecular information of 1,3-Dipropylurea 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-Dipropylurea is:
InChIKey=AWHORBWDEKTQAX-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 1,3-Dipropylurea, but it needs to be linked to the full InChI to get back to the original structure of the 1,3-Dipropylurea since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 1,3-Dipropylurea
The 1,3-Dipropylurea compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1,3-Dipropylurea including the registry numbers are listed below, if available:
- C-02328
- BBV-34550019
- AR-1B7190
- KST-1B6684
- Chlorpropamide impurity B, European Pharmacopoeia (EP) Reference Standard
- I14-31877
- EN300-15668
- N,N inverted exclamation marka-Dipropylurea
- N-propyl(propylamino)carboxamide
- N,N'-Dipropylurea, 97%
- 1,3-di-n-propyl urea
- 1,3-di-n-propylurea
- n,n'-di-n-propylurea
- N,N' Dipropyl urea
- MFCD00192114
- Urea, N,N'-dipropyl-
- N,N'-Dipropylurea
- 623-95-0
1,3-Dipropylurea Identification Summary Frequently Asked Questions (FAQs)
What’s the 1,3-Dipropylurea formula? |
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C7H16N2O |
How many atoms and what elements are included in the 1,3-Dipropylurea molecule? |
26 atom(s) - 16 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-Dipropylurea structure? |
25 bond(s) - 9 non-H bond(s), 1 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), and 1 urea (-thio) derivative(s) |
What’s the 1,3-Dipropylurea’s molar mass? |
144.21474 g/mol |
What’s the SMILES structure of 1,3-Dipropylurea? |
CCCNC(=O)NCCC |
What’s the InChI code of 1,3-Dipropylurea? |
InChI=1S/C7H16N2O/c1-3-5-8-7(10)9-6-4-2/h3-6H2,1-2H3,(H2,8,9,10) |
What’s the InChIKey format of 1,3-Dipropylurea? |
AWHORBWDEKTQAX-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).