1,3-dibutyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C12H20N2O2S — CID 54326388

IUPAC1,3-dibutyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)cc(=O)n(CCCC)c1=S
InChIInChI=1S/C12H20N2O2S/c1-3-5-7-13-10(15)9-11(16)14(12(13)17)8-6-4-2/h9,15H,3-8H2,1-2H3
InChIKeySVFSZFBHRSRCIL-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.69
Rot. Bonds6

About 1,3-dibutyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

1,3-dibutyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 54326388) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1,3-dibutyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1,3-dibutyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID54326388
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name1,3-dibutyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)cc(=O)n(CCCC)c1=S
InChIInChI=1S/C12H20N2O2S/c1-3-5-7-13-10(15)9-11(16)14(12(13)17)8-6-4-2/h9,15H,3-8H2,1-2H3
InChIKeySVFSZFBHRSRCIL-UHFFFAOYSA-N
XLogP2.69
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 139046268
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CID 139046269
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CID 4106355
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CID 12071302
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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1,3-dibutyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 54326388) is 1,3-dibutyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1,3-dibutyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1,3-dibutyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCCCn1c(O)cc(=O)n(CCCC)c1=S.
What is the InChIKey of 1,3-dibutyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is SVFSZFBHRSRCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-3-5-7-13-10(15)9-11(16)14(12(13)17)8-6-4-2/h9,15H,3-8H2,1-2H3.
What are the key properties of 1,3-dibutyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1,3-dibutyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 256.37 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 54326388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).