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Molecule
Imidazolidinyl Urea
CAS: 39236-46-9 · C11H16N8O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39236-46-9
- Molecular Formula
- C11H16N8O8
- Molecular Mass
- 388.30 g/mol
Identifiers
CAS Registry Number
39236-46-9
SMILES
O=C1N=C(O)C(NC(O)=NCN=C(O)NC2C(O)=NC(=O)N2CO)N1CO
InChI Key
ZCTXEAQXZGPWFG-UHFFFAOYSA-N
InChI
InChI=1S/C11H16N8O8/c20-2-18-4(6(22)16-10(18)26)14-8(24)12-1-13-9(25)15-5-7(23)17-11(27)19(5)3-21/h4-5,20-21H,1-3H2,(H2,12,14,24)(H2,13,15,25)(H,16,22,26)(H,17,23,27)
Names and Synonyms
- Imidazolidinyl Urea Synonym
- Urea, N,N′′-methylenebis[N′-[3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]- Synonym
- N,N′′-Methylenebis[N′-[3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]urea] Synonym
- Germall 115 Synonym
- Imidazolidinyl urea Synonym
- Biopure 100 Synonym
- Euxyl K 200 Synonym
- Imidurea Synonym
- Abiol Synonym
- Sepicide CI Synonym
- Kemipur 100 Synonym
- Bis(methylol) imidazolidinyl urea Synonym
- 1-[3-(Hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-[[[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]carbamoylamino]methyl]urea Synonym
- 1,1′-Methylenebis(3-(3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl)urea) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.30 g/mol | CAS Common Chemistry |
| 388.29700000000014 g/mol | RDKit | |
| 388.297 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Imidazolidinyl_urea | CAS Common Chemistry |
| Canonical SMILES | O=C(NCNC(=O)NC1C(=O)NC(=O)N1CO)NC2C(=O)NC(=O)N2CO | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N8O8/c20-2-18-4(6(22)16-10(18)26)14-8(24)12-1-13-9(25)15-5-7(23)17-11(27)19(5)3-21/h4-5,20-21H,1-3H2,(H2,12,14,24)(H2,13,15,25)(H,16,22,26)(H,17,23,27) | CAS Common Chemistry |
| InChI Key | InChIKey=ZCTXEAQXZGPWFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Imidazolidinyl urea | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 235.5 Ų | RDKit |
| 235.04 Ų | chempirical lib | |
| LogP | -2.712899999999997 | RDKit |
| -2.7129 | RDKit | |
| -2.94 | chempirical lib | |
| Molar Refractivity | 87.61120000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 388.109109472 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 388.30 g/mol. Edit any field — others recompute live.
