Guanidine thiocyanate CAS#: 593-84-0; ChemWhat Code: 70818
Identification
| Product Name | Guanidine thiocyanate |
| IUPAC Name | No data available |
| Molecular Structure |  |
| CAS Registry Number | 593-84-0 |
| EINECS Number | 209-812-1 |
| MDL Number | MFCD00013027 |
| Beilstein Registry Number | 3563461 |
| Synonyms | guanidinium thiocyanate, guanidine monothiocyanate, Guanidiniumthiocyanat, guanidine thiocyanate, guanidinium rhodanide, guanidine Thiocyanate, Guanidin-thiocyanat CAS#: 593-84-0 CAS No.: 593-84-0 |
| Molecular Formula | C2H6N4S |
| Molecular Weight | 118.161 |
| InChI | InChI=1S/CH5N3.CHNS/c2-1(3)4;2-1-3/h(H5,2,3,4);3H |
| InChI Key | ZJYYHGLJYGJLLN-UHFFFAOYSA-N |
| Canonical SMILES | C(#N)S.C(=N)(N)N |
| Patent Information |
| No data available |
Physical Data
| Appearance | White crystalline powder |
| Solubility | H2O: 6 M at 20 °C, clear, colorless |
| Refractive index | n20/D 1.482 |
| Sensitivity | Soluble in water and ethanol |
| Melting Point, °C |
| 117.85 |
| 117 – 119 |
| 118 |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Comment (Association (MCS)) | Partner (Association (MCS)) |
| Further physical properties of the complex | C96H138N6O18 | |||
| NMR spectrum of the complex | various solvents | 19.85 | solvent dependence | C96H138N6O24 |
| Further physical properties of the complex | CHCl3, methanol | in the presence of inorganic compounds | C90H126N6O36 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Spectrum | 1H | various solvents | 19.85 | 400 |
| Chemical shifts | 1H | various solvents | 19.85 | 400 |
| Spectrum | 1H | acetone-d6 | 10 | 500 |
| Second moment of NMR absorption | ||||
| Spin-lattice relaxation time (T1) |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | KBr |
Route of Synthesis (ROS)
| Conditions | Yield |
| In melt 55 part of dicyanodiamide reacted with 100 part of NH4SCN; | 90% |
| In melt 55 part of dicyanodiamide reacted with 100 part of NH4SCN; | 90% |
Safety and Hazards
| Pictogram(s) |   |
| Signal | Danger |
| GHS Hazard Statements | H302: May be harmful if swallowed [Acute toxicity, oral] H312: Harmful in contact with skin [Acute toxicity, dermal] H332: Harmful if inhaled [Acute toxicity, inhalation] H314: Causes severe skin burns and eye damage [Skin corrosion/irritation] H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P260, P280, P301, P312, P330, P303, P361, P353, P304, P340, P310, P305, P351, P338, (The corresponding statement to each P-code can be found at the GHS Classification page.) For more detailed information, please visit ECHA C&L website |
| Source: European Chemicals Agency (ECHA) License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page. License URL: https://echa.europa.eu/web/guest/legal-notice Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446 Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database |
Other Data
| Transportation | Class 68; Packaging Group: III; UN Number: 1759 |
| Under the room temperature and away from light | |
| HS Code | 292520 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 118.162 |
| logP | -0.463 |
| HBA | 4 |
| HBD | 3 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 138.48 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Bioactivity |
| In vitro: Efficacy |
| Quantitative Results |
| pX | Parameter | Value (quant) | Unit | Effect |
| 2.96 | EC50 | 130 | mg/L | Toxic |
| 1.93 | EC50 | 1380 | mg/L | Toxic |
| Quantitative Results | ||
| 1 of 2 | Results | effect on the cell growth and IgM production of huma-human hybriduma HB4C5 |
| 2 of 2 | Biological material | Euphorbia neriifolia |
| Assay Description | Effect : enzyme activity Target : dimeric serine protease Neriifolin S Bioassay : dimeric serine protease Neriifolin S | |
| Results | residual activity rate 0 percent |
| Toxicity/Safety Pharmacology |
| Quantitative Results |
| pX | Parameter | Value (qual) | Value (quant) | Unit | Effect |
| 1.3 | IC50 | 50 – 100 | mM | antibiotic agent | |
| 1.3 | IC50 | 50 – 100 | mM | antibiotic agent | |
| 1.3 | IC50 | 50 – 100 | mM | antibiotic agent | |
| 1.3 | IC50 | 10 | mM | antibiotic agent | |
| 1 | MIC | > | 2 | mM | antibiotic agent |
| 1 | MIC | > | 2 | mM | antifungal agent |
| 1 | MIC | > | 2 | mM | antifungal agent |
| 1 | MIC | > | 2 | mM | antifungal agent |
| 1 | IC50 | > | 200 | mM | antibiotic agent |
| Use Pattern |
| denaturant suitable for inactivating proteins |
| toxin inactivation |
| reducing agent suitable for inactivating proteins |
| toxin-related disease |
| prion-related disease |
| isolation of total DNA from human blood or saliva |
| Chaotropic agent |
| Chaotropic agent in a virucidally-enhanced alcoholic composition for inactivating non-enveloped virus particles |
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Approved Manufacturers | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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