1,6-dimethyl-2-sulfanylidenepyrimidin-4-one

C6H8N2OS — CID 13142954

IUPAC1,6-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCc1cc(=O)[nH]c(=S)n1C
InChIInChI=1S/C6H8N2OS/c1-4-3-5(9)7-6(10)8(4)2/h3H,1-2H3,(H,7,9,10)
InChIKeyXGBMOAFUQSJSBB-UHFFFAOYSA-N
MW156.21 g/mol
LogP0.75
Rot. Bonds

About 1,6-dimethyl-2-sulfanylidenepyrimidin-4-one

1,6-dimethyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 13142954) has the molecular formula C6H8N2OS and a molecular weight of 156.21 g/mol. Its IUPAC name is 1,6-dimethyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1,6-dimethyl-2-sulfanylidenepyrimidin-4-one
PubChem CID13142954
Molecular FormulaC6H8N2OS
Molecular Weight156.21 g/mol
Exact Mass156.04
IUPAC Name1,6-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCc1cc(=O)[nH]c(=S)n1C
InChIInChI=1S/C6H8N2OS/c1-4-3-5(9)7-6(10)8(4)2/h3H,1-2H3,(H,7,9,10)
InChIKeyXGBMOAFUQSJSBB-UHFFFAOYSA-N
XLogP0.75
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,6-dimethyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1,6-dimethyl-2-sulfanylidenepyrimidin-4-one (CID 13142954) is 1,6-dimethyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1,6-dimethyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1,6-dimethyl-2-sulfanylidenepyrimidin-4-one is Cc1cc(=O)[nH]c(=S)n1C.
What is the InChIKey of 1,6-dimethyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is XGBMOAFUQSJSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2OS/c1-4-3-5(9)7-6(10)8(4)2/h3H,1-2H3,(H,7,9,10).
What are the key properties of 1,6-dimethyl-2-sulfanylidenepyrimidin-4-one?
1,6-dimethyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 156.21 g/mol, XLogP of 0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 13142954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).