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Guanidinium Thiocyanate
CAS: 593-84-0 | C2H6N4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
593-84-0
Molecular Formula:
C2H6N4S
Molecular Weight:
118.16500000000002 g/mol
Names and Synonyms:
Guanidinium Thiocyanate
Thiocyanic acid, compd. with guanidine (1:1)
Guanidine thiocyanate
Guanidine, monothiocyanate
Guanidinium thiocyanate
Guanidine isothiocyanate
NSC 2119
RLT
Buffer AVL
Buffer ML
Buffer MTL
Buffer RLT
GTC
Guanidinium isothiocyanate
Identifiers:
SMILES:
N#CS.N=C(N)N
InChI:
InChI=1S/CH5N3.CHNS/c2-1(3)4;2-1-3/h(H5,2,3,4);3H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.16500000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.03131719199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 99.67999999999999 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.7641500000000001 | RDKit |
| molecular_mass | 118.17 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Guanidinium_thiocyanate None | Legacy Database |
| cas-canonical-smile | N#CS.N=C(N)N None | Legacy Database |
| cas-inchi | InChI=1S/CH5N3.CHNS/c2-1(3)4;2-1-3/h(H5,2,3,4);3H None | Legacy Database |
| cas-inchi-key | InChIKey=ZJYYHGLJYGJLLN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 118 °C None | Legacy Database |
| cas-name | Guanidine thiocyanate None | Legacy Database |
| wikipedia-name | Guanidinium thiocyanate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.70050000000001 | RDKit |
