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Molecule
N,N-Dimethylselenourea
CAS: 5117-16-8 · C3H8N2Se
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5117-16-8
- Molecular Formula
- C3H8N2Se
- Molecular Mass
- 151.071 g/mol
Identifiers
CAS Registry Number
5117-16-8
SMILES
CN(C)C(=N)[SeH]
InChI Key
NRTHBQJARHPPAU-UHFFFAOYSA-N
InChI
InChI=1S/C3H8N2Se/c1-5(2)3(4)6/h1-2H3,(H2,4,6)
Names and Synonyms
- N,N-Dimethylselenourea Systematic Name
- Selenourea, N,N-dimethyl- Synonym
- Urea, 1,1-dimethyl-2-seleno- Synonym
- N,N-Dimethylselenourea Synonym
- 1,1-Dimethyl-2-selenourea Synonym
- 1,1-Dimethylselenourea Synonym
- NSC 174190 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | [Se]=C(N)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H8N2Se/c1-5(2)3(4)6/h1-2H3,(H2,4,6) | CAS Common Chemistry |
| InChI Key | InChIKey=NRTHBQJARHPPAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-101 °C | CAS Common Chemistry |
| Name | N,N-Dimethylselenourea | CAS Common Chemistry |
| Molecular Mass | 151.071 g/mol | RDKit |
| 151.985269556 g/mol | RDKit | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.090000000000003 Ų | RDKit |
| 27.09 Ų | RDKit | |
| LogP | -0.6164300000000001 | RDKit |
| -0.6164 | RDKit | |
| Molar Refractivity | 28.562699999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 151.07 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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100
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0 ppm
| 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.
External Resources
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MW = 151.07 g/mol. Edit any field — others recompute live.
