2-ethyl-6,6-dimethyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-4-thione
Basic information
- CAS
500144-25-2- Standard SMILES
CCc1nc2sc3c(c2c(=S)[nH]1)CC(C)(C)OC3- InChIKey
GJXXFBVXQNWIKI-UHFFFAOYSA-N- Molecular formula
- C13H16N2OS2
- Average molar mass
- 280.4 g/mol
- Monoisotopic mass
- 280.07040549
Names & identifiers
- Preferred name
- 2-ethyl-6,6-dimethyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-4-thione
- IUPAC
- 5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione
Names & synonyms
2-ethyl-6,6-dimethyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-4-thione500144-25-2MLS001164805CHEMBL1501682DTXSID201321386HMS2865D08STL038169AKOS005691755AKOS030518647SMR0005398852-ethyl-6,6-dimethyl-6,8-dihydro-5H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-4-thiol5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione
Database identifiers
- CAS
500144-25-2- PubChem CID
- 950153
- DTXSID
DTXSID201321386- ChEMBL
CHEMBL1501682
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 94 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 408
Experimental & physicochemical properties
Solubility1.9 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…