S-Methylisothiourea Sulfate - ≥98% , CAS No.867-44-7

CAS: 867-44-7 Cat. No.: M108041 Molecular Weight: 278.36 Beilstein Registry Number: 3717365 EC Number: 212-759-7

GRADE & PURITY ≥98%

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

Storage

Room temperature

Shipped In

Normal

Specifications

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.

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181835
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181835
• Canonical Smiles: CSC(=N)N.CSC(=N)N.OS(=O)(=O)O
• IUPAC Name: methyl carbamimidothioate;sulfuric acid
• InChIKey: BZZXQZOBAUXLHZ-UHFFFAOYSA-N
• 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)
• 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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfuric acids and derivatives
      • Subclass Organic sulfuric acids

• 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CYP2D6 Tclin Cytochrome P450 2D6 (1 Activities)

Discover Target: CYP2D6

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP2C19 Tchem Cytochrome P450 2C19 (1 Activities)

Discover Target: CYP2C19

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Npsr1 Neuropeptide S receptor (260 Activities)

Discover Target: Npsr1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water}
• Sensitivity: Hygroscopic
• Melt Point(°C): 240-241°C
• Molecular Weight: 278.400 g/mol
• 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

XLogP3

References

1. Yihang Wu, Zixiu Liu, Zhenxiu He, Jumei Yi, Xingfang Qiao, Chunbin Tan, Yajing Xing, Yaobo Zeng, Dajian Yang, Junlin Yin, Baomin Fan, Guangzhi Zeng.  (2023)  Cantharidin analogue alleviates dextran sulfate sodium-induced colitis in mice by inhibiting the activation of NF-κB signaling.  EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,      [PMID:37643546] [10.1016/j.ejmech.2023.115731]

2. Xiao Dai, Xianhong Zhu, Shiyu Li, Ze Wu, Chenyang Zhao, Xun Gao, Longshan Zhao.  (2025)  Efficient extraction of two different sulfonamide antibiotics from lipstick by magnetic solid-phase extraction based on c-MMWCNT@CDs/Fe3O4.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:40784203] [10.1016/j.chroma.2025.466266]