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Molecule
Guanidinium Thiocyanate
CAS: 593-84-0 · C2H6N4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 593-84-0
- Molecular Formula
- C2H6N4S
- Molecular Mass
- 118.17 g/mol
Identifiers
CAS Registry Number
593-84-0
SMILES
N#CS.N=C(N)N
InChI Key
ZJYYHGLJYGJLLN-UHFFFAOYSA-N
InChI
InChI=1S/CH5N3.CHNS/c2-1(3)4;2-1-3/h(H5,2,3,4);3H
Names and Synonyms
- Guanidinium Thiocyanate Synonym
- Thiocyanic acid, compd. with guanidine (1:1) Synonym
- Guanidine thiocyanate Synonym
- Guanidine, monothiocyanate Synonym
- Guanidinium thiocyanate Synonym
- Guanidine isothiocyanate Synonym
- NSC 2119 Synonym
- RLT Synonym
- Buffer AVL Synonym
- Buffer ML Synonym
- Buffer MTL Synonym
- Buffer RLT Synonym
- GTC Synonym
- Guanidinium isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.17 g/mol | CAS Common Chemistry |
| 118.16500000000002 g/mol | RDKit | |
| 118.165 g/mol | RDKit | |
| 118.158 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Guanidinium_thiocyanate | CAS Common Chemistry |
| Canonical SMILES | N#CS.N=C(N)N | CAS Common Chemistry |
| InChI | InChI=1S/CH5N3.CHNS/c2-1(3)4;2-1-3/h(H5,2,3,4);3H | CAS Common Chemistry |
| InChI Key | InChIKey=ZJYYHGLJYGJLLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118 °C | CAS Common Chemistry |
| Name | Guanidine thiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.67999999999999 Ų | RDKit |
| 99.68 Ų | RDKit | |
| 101.34 Ų | chempirical lib | |
| LogP | -0.7641500000000001 | RDKit |
| -0.7642 | RDKit | |
| Molar Refractivity | 30.70050000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 118.03131719199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 118.17 g/mol. Edit any field — others recompute live.
