2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-1-ium-2-yl)sulfanyl-N-cyclohexylacetamide
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Basic information
- CAS
6838-51-3- Standard SMILES
Cc1sc2[nH+]c(SCC(=O)NC3CCCCC3)nc(N)c2c1C- InChIKey
GUIABKNIXPOZCO-UHFFFAOYSA-O- Molecular formula
- C16H23N4OS2+
- Average molar mass
- 351.5 g/mol
- Monoisotopic mass
- 351.13132872
Names & identifiers
- Preferred name
- 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-1-ium-2-yl)sulfanyl-N-cyclohexylacetamide
- IUPAC
- 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-1-ium-2-yl)sulfanyl-N-cyclohexylacetamide
- English name
- 4-Octanone, 5-hydroxy-2,7-diMethyl-
- Molecular formula
- C10H20O2
- Molecular weight
- 172.26
Names & synonyms
6838-51-32-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-1-ium-2-yl)sulfanyl-N-cyclohexylacetamideDTXSID704104554-Amino-2-{[2-(cyclohexylamino)-2-oxoethyl]sulfanyl}-5,6-dimethylthieno[2,3-d]pyrimidin-1-ium4-Octanone, 5-hydroxy-2,7-diMethyl-
Database identifiers
- CAS
6838-51-3- PubChem CID
- 5213784
- DTXSID
DTXSID70410455
Properties
Computed structural propertiesFilling in
- XLogP
- 4.2
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 1
- Complexity
- 419
Physicochemical properties
- Boiling point
- 208.4 · 208.4±8.0 °C(Predicted)
- Density
- 0.909 · 0.909±0.06 g/cm3(Predicted)
- pka
- 13.08 · 13.08±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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