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Molecule
Selenourea
CAS: 630-10-4 · CH4N2Se
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 630-10-4
- Molecular Formula
- CH4N2Se
- Molecular Mass
- 123.02 g/mol
Identifiers
CAS Registry Number
630-10-4
SMILES
N=C(N)[SeH]
InChI Key
IYKVLICPFCEZOF-UHFFFAOYSA-N
InChI
InChI=1S/CH4N2Se/c2-1(3)4/h(H4,2,3,4)
Names and Synonyms
- Selenourea Common Name
- Selenourea Synonym
- Urea, seleno- Synonym
- Carbamimidoselenoic acid Synonym
- 2-Selenourea Synonym
- Selenouronium Synonym
- Isoselenourea Synonym
- NSC 227840 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.02 g/mol | CAS Common Chemistry |
| 123.953969428 g/mol | RDKit | |
| 123.017 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Selenourea | CAS Common Chemistry |
| Canonical SMILES | [Se]=C(N)N | CAS Common Chemistry |
| InChI | InChI=1S/CH4N2Se/c2-1(3)4/h(H4,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=IYKVLICPFCEZOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200 °C (decomp) | CAS Common Chemistry |
| Name | Selenourea | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.870000000000005 Ų | RDKit |
| 49.87 Ų | RDKit | |
| LogP | -1.21933 | RDKit |
| -1.2193 | RDKit | |
| Molar Refractivity | 19.063100000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 123.01699999999998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 123.02 g/mol. Edit any field — others recompute live.
