Basic information
- CAS
867-44-7- Standard SMILES
CSC(=N)N.CSC(=N)N.O=S(=O)(O)O- InChIKey
BZZXQZOBAUXLHZ-UHFFFAOYSA-N- Molecular formula
- C4H14N4O4S3
- Average molar mass
- 278.4 g/mol
Overview
See also: 2-Methyl-2-thiopseudourea (annotation moved to) ... View More ...
Names & identifiers
- Preferred name
- Bis(S-methylisothiouronium) sulfate
- IUPAC
- methyl carbamimidothioate;sulfuric acid
- English name
- 2-Methyl-2-thiopseudourea sulfate
- Molecular formula
- C2H8N2O4S2
- Molecular weight
- 188.23
Names & synonyms
867-44-7S-Methylisothiourea hemisulfateCarbamimidothioic acid, methyl ester, sulfate (2:1)Bis(S-methylisothiouronium) sulfateS-Methylisothiourea sulfate (2:1)S-Methylthiouronium sulfate (2:1)Bis(2-methylisothiouronium) sulphateNSC 5162-Methyl-2-thiopseudourea sulfate (2:1)EINECS 212-759-7AI3-50026NSC-516
Show more names
2-Methyl-2-ThiopseudoureaS-MethyliSothourea SulfateS-Methyl isothiourea sulfateS-EIT hemihydratemethylsulfanylmethanimidamides-methylthiouroniumsulfate(2:1)methylcarbamimidothioate sulfateS-Methyl-ITUS-METHYLTHIOUREAisothiouronium suL
Carbamimidothioic acid, methyl-, sulfate (2:1)S-METHYLISOTHIOUREA SEMISULFATEMETHYLISOTHIOUREA SULFATE (2:1)S-METHYLISOTHIOURONIUM HEMISULFATEMETHYLTHIOFORMAMIDINE SULFATE (2:1)S-METHYLISOTHIOUREA HEMISULFURIC ACID SALTRefChem:569270DTXCID7048536
Database identifiers
- CAS
867-44-7- PubChem CID
- 13347
- ChEMBL
CHEMBL1358112- UNII
- H834R05C26
- EC Number
- 212-759-7
Properties
Computed structural properties
- Topological polar surface area
- 233 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 124
Physicochemical properties
- Melting point
- 240 · 240-241 °C (dec.)(lit.)
- Density
- 1.28 · 1.28
- Flash point
- 3 ℃ · 3℃
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- 2 O: · H2O: 0.1 g/mL, clear, colorless
- pka
- 1 · pK1:9.83(+1) (25°C)
- form
- Crystals or Crystalline Powder
- color
- White
- PH
- 5.5 · 5.5 (260g/l, H2O, 20℃)
- Water Solubility
- 260 g/L · 260 g/L (20 ºC)
- Sensitive
- Hygroscopic
- BRN
- 3917217 · 3917217
- Stability
- Stable. Incompatible with strong oxidizing agents.
- 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
- CAS DataBase Reference
- 867 · 867-44-7(CAS DataBase Reference)
- FDA UNII
- 834 R05C26 · H834R05C26
- EPA Substance Registry System
- Carbamimidothioic acid, methyl ester, sulfate (2:1) (867-44-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312a-P330-P501a
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- RTECS
- 9200000 · UM9200000
- TSCA
- TSCA listed
- HS Code
- 29309070 · 29309070
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (98.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 53 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Carbamimidothioic acid, methyl ester, sulfate (2:1)
Bis(2-methylisothiouronium) sulphate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesAcute Tox. 4 (98.1%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UM9200000
- hs_code
- 29309070
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312a-P330-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationCarbamimidothioic acid, methyl ester, sulfate (2:1): INACTIVE
Applications
DescriptionSMIT is a potent non-selective inhibitor of NOS isoforms in vitro but may lack good in vivo efficacy due to poor cellular penetration. The Ki values are 120, 200, and 160 nM using purified human iNOS, eNOS, and nNOS, respectively.
UsesIntermediate of 4-Hydroxydebrisoquine. S-Methyl-isothiouronium Hemisulfate is also a reagent used in the synthesis of strobilurin-pyrimidine derivatives for their anti-proliferative activity.
Upstream & downstream products
Downstream products
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Related reactions
17 records
Compound notes
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