1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C8H12N2O2S — CID 4106355

IUPAC1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)cc(=O)[nH]c1=S
InChIInChI=1S/C8H12N2O2S/c1-2-3-4-10-7(12)5-6(11)9-8(10)13/h5,12H,2-4H2,1H3,(H,9,11,13)
InChIKeyYJFMGRLXDHCYBA-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.41
Rot. Bonds3

About 1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 4106355) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID4106355
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)cc(=O)[nH]c1=S
InChIInChI=1S/C8H12N2O2S/c1-2-3-4-10-7(12)5-6(11)9-8(10)13/h5,12H,2-4H2,1H3,(H,9,11,13)
InChIKeyYJFMGRLXDHCYBA-UHFFFAOYSA-N
XLogP1.41
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 4106355) is 1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCCCn1c(O)cc(=O)[nH]c1=S.
What is the InChIKey of 1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is YJFMGRLXDHCYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-2-3-4-10-7(12)5-6(11)9-8(10)13/h5,12H,2-4H2,1H3,(H,9,11,13).
What are the key properties of 1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 200.26 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 4106355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).