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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
Names and Synonyms:
Urea, N-(Aminoiminomethyl)-, Sulfate (2:1)
Urea, N-(aminoiminomethyl)-, sulfate (2:1)
Urea, amidino-, sulfate (2:1)
Urea, (aminoiminomethyl)-, sulfate (2:1)
Diuretamidine sulfate
Carbamylguanidine sulfate
Dicyanodiamidine sulfate
Guanylurea sulfate
Identifiers:
SMILES:
N=C(N)NC(=N)O.O=S(=O)(O)O
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.18 g/mol | CAS Common Chemistry |
| 200.176 g/mol | RDKit | |
| 200.021540356 g/mol | RDKit | |
| 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 |
| LogP | -1.6905599999999992 | RDKit |
| Molar Refractivity | 39.582699999999996 | RDKit |
