5-(2-Hydroxyethyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Basic information
- CAS
172797-55-6- Standard SMILES
CC(C)CCC1(CCO)C(=O)NC(=S)NC1=O- InChIKey
ODBYBGYTXPHFFZ-UHFFFAOYSA-N- Molecular formula
- C11H18N2O3S
- Average molar mass
- 258.34 g/mol
- Monoisotopic mass
- 258.10381361
Names & identifiers
- Preferred name
- 5-(2-Hydroxyethyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
- IUPAC
- 5-(2-hydroxyethyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
- English name
- 5-(2-Hydroxyethyl)-5-(3-methylbutyl)-2-thiobarbituric acid
- Molecular formula
- C11H18N2O3S
- Molecular weight
- 258.34
Names & synonyms
MLS0026945915-(2-hydroxyethyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dioneNSC85111172797-55-6NCIOpen2_004933CHEMBL1906678SCHEMBL22406309DTXSID50873600HMS3094A21NSC-851115-(2-hydroxyethyl)-5-isopentyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedioneAKOS024333552
Show more names
5-(2-Hydroxyethyl)-5-(3-methylbutyl)-2-thiobarbituric acid4,6(1H,5H)-Pyrimidinedione, dihydro-5-(2-hydroxyethyl)-5-(3-methylbutyl)-2-thioxo-
SMR001560516ST505474615-(2-Hydroxyethyl)-5-isoamyl-2-thiobarbituric acid
Database identifiers
- CAS
172797-55-6- PubChem CID
- 3428488
- DTXSID
DTXSID50873600- ChEMBL
CHEMBL1906678- Nikkaji
- J701.082F
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 322
Physicochemical properties
- Melting point
- 179.3 °C · 179.3 °C
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- 6.95 · 6.95±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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