Basic information
- CAS
185674-97-9- Standard SMILES
COc1cc(C)c(S(=O)(=O)N=C(N)SC)c(C)c1C- InChIKey
LCARMRMLFMRMAA-UHFFFAOYSA-N- Molecular formula
- C12H18N2O3S2
- Average molar mass
- 302.4 g/mol
- Monoisotopic mass
- 302.07588479
Names & identifiers
- Preferred name
- methyl N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidothioate
- IUPAC
- methyl N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidothioate
- English name
- MTR-S-METHYLISOTHIOUREA
- Molecular formula
- C12H18N2O3S2
- Molecular weight
- 302.41
Names & synonyms
Mtr-S-methylisothiourea185674-97-9methyl N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidothioateSCHEMBL6432992SCHEMBL8123604DTXSID50429388Methyl N'-(4-methoxy-2,3,6-trimethylbenzene-1-sulfonyl)carbamimidothioateCarbamimidothioic acid, [(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-, methyl ester (9CI)
Database identifiers
- CAS
185674-97-9- PubChem CID
- 9209366
- DTXSID
DTXSID50429388
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 431
Physicochemical properties
- Boiling point
- 445.4 · 445.4±55.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 4.68 · 4.68±0.40(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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