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Basic Description
| Synonyms | SMT | AKOS003243960 | S-METHYLISOTHIOUREA HEMISULFURIC ACID SALT | s-methylisothiouronium sulfate | SR-01000946617-1 | NCGC00261440-01 | 2-Methyl-2-thiopseudourea sulfate (2:1) | bis((methylsulfanyl)methanimidamide); sulfuric acid | EU-0100755 | Carbamimi |
|---|---|
| Specifications & Purity | ≥98% |
| Biochemical and Physiological Mechanisms | Highly selective, potent competitive inhibitor of iNOS. |
| Shipped In | Normal |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Organic acids and derivatives
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Class
Organic sulfuric acids and derivatives
- Subclass Organic sulfuric acids
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Class
Organic sulfuric acids and derivatives
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Superclass
Organic acids and derivatives
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Organic sulfuric acids and derivatives |
| Subclass | Organic sulfuric acids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic sulfuric acids |
| Alternative Parents | Isothioureas Sulfenyl compounds Carboximidamides Organopnictogen compounds Organic oxides Imines Hydrocarbon derivatives |
| Molecular Framework | Not available |
| Substituents | Sulfuric acid - Isothiourea - Sulfenyl compound - Carboximidamide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Imine - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organic sulfuric acids. These are organic compounds containing the sulfuric acid functional group, with the generic structure HOS(=O)(=O)OH. |
| External Descriptors | Not available |
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Associated Targets(Human)
CYP2D6
Tclin
Cytochrome P450 2D6 (1 Activities)
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
CYP2C19
Tchem
Cytochrome P450 2C19 (1 Activities)
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
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CYP2D6
Tclin
Cytochrome P450 2D6 (33882 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CYP1A2
Tchem
Cytochrome P450 1A2 (26471 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CYP2C9
Tchem
Cytochrome P450 2C9 (32119 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CYP2C19
Tchem
Cytochrome P450 2C19 (29246 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CYP3A4
Tclin
Cytochrome P450 3A4 (53859 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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KDM4E
Tchem
Lysine-specific demethylase 4D-like (40243 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Npsr1
Neuropeptide S receptor (260 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Names and Identifiers
| Pubchem Sid | 488181835 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488181835 |
| IUPAC Name | methyl carbamimidothioate;sulfuric acid |
| INCHI | InChI=1S/2C2H6N2S.H2O4S/c2*1-5-2(3)4;1-5(2,3)4/h2*1H3,(H3,3,4);(H2,1,2,3,4) |
| InChIKey | BZZXQZOBAUXLHZ-UHFFFAOYSA-N |
| Smiles | CSC(=N)N.CSC(=N)N.OS(=O)(=O)O |
| Isomeric SMILES | CSC(=N)N.CSC(=N)N.OS(=O)(=O)O |
| WGK Germany | 3 |
| RTECS | UM9200000 |
| Molecular Weight | 278.36 |
| Beilstein | 3717365 |
| Reaxy-Rn | 3917217 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3917217&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 H2401139 |
Certificate of Analysis | Jul 17, 2024 | M108041 |
| H2401138 |
Certificate of Analysis | Jul 17, 2024 | M108041 |
| H2401141 |
Certificate of Analysis | Jul 17, 2024 | M108041 |
| H2401140 |
Certificate of Analysis | Jul 17, 2024 | M108041 |
| A2426037 |
Certificate of Analysis | Feb 22, 2024 | M108041 |
| B2307270 |
Certificate of Analysis | Feb 11, 2023 | M108041 |
| F1822032 |
Certificate of Analysis | Apr 26, 2022 | M108041 |
| D2318274 |
Certificate of Analysis | Sep 03, 2021 | M108041 |
| D2320074 |
Certificate of Analysis | Sep 03, 2021 | M108041 |
Chemical and Physical Properties
| Solubility | Soluble in water} |
|---|---|
| Sensitivity | Hygroscopic |
| Melt Point(°C) | 240-241°C |
| Molecular Weight | 278.400 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 2 |
| Exact Mass | 278.018 Da |
| Monoisotopic Mass | 278.018 Da |
| Topological Polar Surface Area | 233.000 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 124.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 3 |
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