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Molecule
Urea, N-(Aminoiminomethyl)-, Sulfate (2:1)
CAS: 591-01-5 · C2H8N4O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 591-01-5
- Molecular Formula
- C2H8N4O5S
- Molecular Mass
- 200.18 g/mol
Identifiers
CAS Registry Number
591-01-5
SMILES
N=C(N)NC(=N)O.O=S(=O)(O)O
InChI Key
SQRSGVMGWSKZTQ-UHFFFAOYSA-N
InChI
InChI=1S/C2H6N4O.H2O4S/c3-1(4)6-2(5)7;1-5(2,3)4/h(H6,3,4,5,6,7);(H2,1,2,3,4)
Names and Synonyms
- Urea, N-(Aminoiminomethyl)-, Sulfate (2:1) Synonym
- Urea, N-(aminoiminomethyl)-, sulfate (2:1) Synonym
- Urea, amidino-, sulfate (2:1) Synonym
- Urea, (aminoiminomethyl)-, sulfate (2:1) Synonym
- Diuretamidine sulfate Synonym
- Carbamylguanidine sulfate Synonym
- Dicyanodiamidine sulfate Synonym
- Guanylurea sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.18 g/mol | CAS Common Chemistry |
| 200.176 g/mol | RDKit | |
| 200.169 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)NC(=N)N.O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C2H6N4O.H2O4S/c3-1(4)6-2(5)7;1-5(2,3)4/h(H6,3,4,5,6,7);(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=SQRSGVMGWSKZTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Urea, N-(aminoiminomethyl)-, sulfate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 180.57999999999998 Ų | RDKit |
| 180.58 Ų | RDKit | |
| 188.88 Ų | chempirical lib | |
| LogP | -1.6905599999999992 | RDKit |
| -1.6906 | RDKit | |
| -1.61 | chempirical lib | |
| Molar Refractivity | 39.582699999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 200.021540356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 200.18 g/mol. Edit any field — others recompute live.
