3-ethyl-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one

C7H10N2O2S — CID 54518409

IUPAC3-ethyl-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(=O)cc(O)n(C)c1=S
InChIInChI=1S/C7H10N2O2S/c1-3-9-6(11)4-5(10)8(2)7(9)12/h4,10H,3H2,1-2H3
InChIKeyBKUCGMMDBRKFTN-UHFFFAOYSA-N
MW186.24 g/mol
LogP0.64
Rot. Bonds1

About 3-ethyl-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one

3-ethyl-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 54518409) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is 3-ethyl-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
PubChem CID54518409
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Name3-ethyl-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(=O)cc(O)n(C)c1=S
InChIInChI=1S/C7H10N2O2S/c1-3-9-6(11)4-5(10)8(2)7(9)12/h4,10H,3H2,1-2H3
InChIKeyBKUCGMMDBRKFTN-UHFFFAOYSA-N
XLogP0.64
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 3-ethyl-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one (CID 54518409) is 3-ethyl-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 3-ethyl-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 3-ethyl-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one is CCn1c(=O)cc(O)n(C)c1=S.
What is the InChIKey of 3-ethyl-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is BKUCGMMDBRKFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-3-9-6(11)4-5(10)8(2)7(9)12/h4,10H,3H2,1-2H3.
What are the key properties of 3-ethyl-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
3-ethyl-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 186.24 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 54518409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).