2-Methyl-2-thiopseudourea
Basic information
- CAS
2986-19-8- Standard SMILES
CSC(=N)N- InChIKey
SDDKIZNHOCEXTF-UHFFFAOYSA-N- Molecular formula
- C2H6N2S
- Average molar mass
- 90.15 g/mol
- Monoisotopic mass
- 90.02516937
Overview
inhibits nitric oxide synthase; structure in first source
Names & identifiers
- Preferred name
- 2-Methyl-2-thiopseudourea
- IUPAC
- methyl carbamimidothioate
- English name
- Methyl carbamimidothioate
- Molecular formula
- C2H6N2S
- Molecular weight
- 90.15
Names & synonyms
methyl carbamimidothioate2-methylisothioureas-methylisothioureaCarbamimidothioic acid, methyl esterS-Methyl isothioureaS-methylthiourea2-methyl-2-thiopseudoureaS-MethylisothiouroniumS-MethylisothiopseudouroniummethylisothiuroniumES8C3884JW2-methyl-2-pseudothiourea
Show more names
SMTS-METHYLISOTHIOURONIUM SULFATES-METHYLISOTHIOUREA HEMISULFATE SALTMETHYLISOTHIOUREA SULFATES-METHYLTHIOURONIUM SULFATESMITSMT SULFATE
pseudourea, 2-methyl-2-thio-RefChem:1806912986-19-8S-Methyl-isothioureacarbamimidothioic acid methyl ester2-Methyl-isothioureaS-methylpseudothioureaMFCD00129752
Database identifiers
- CAS
2986-19-8- PubChem CID
- 5142
- DTXSID
DTXSID60903780- ChEMBL
CHEMBL356703- UNII
- ES8C3884JW
- Nikkaji
- J62.826C
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 75.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 42.9
Physicochemical properties
- Melting point
- 240 · 240-241 °C (dec.)(lit.)
- Boiling point
- 138.8 · 138.8±23.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, protect from light
- solubility
- 2 O: · H2O: 0.1 g/mL, clear, colorless
- pka
- 9.66 · 9.66±0.40(Predicted)
- Appearance
- Colorless to off-white Solid
- InChI
- InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4)
- InChIKey
- SDDKIZNHOCEXTF-UHFFFAOYSA-N
- SMILES
- C(=N)(SC)N
- CAS DataBase Reference
- 2986 · 2986-19-8(CAS DataBase Reference)
- FDA UNII
- 8 C3884JW · ES8C3884JW
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- rtecs
- UM9200000
- ridadr
- 2811
- risk_code
- 22
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xn
- safety_code
- 22-24/25
- Hazard statements
- H301
- Precautionary statements
- P301+P310
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Applications
UsesMethyl carbamimidothioate is an important organic reagent that can be used as a building block for the synthesis of many organic compounds, such as 2-(Methylthio)pyrimidine and so on.
Upstream & downstream products
Downstream products
Related reactions
86 records
Compound notes
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