6-methyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

C8H10N2OS — CID 130005078

IUPAC6-methyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
SMILESC=CCn1c(C)cc(=O)[nH]c1=S
InChIInChI=1S/C8H10N2OS/c1-3-4-10-6(2)5-7(11)9-8(10)12/h3,5H,1,4H2,2H3,(H,9,11,12)
InChIKeyHRKCCELCTAFTNT-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.40
Rot. Bonds2

About 6-methyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

6-methyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 130005078) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 6-methyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
PubChem CID130005078
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name6-methyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
SMILESC=CCn1c(C)cc(=O)[nH]c1=S
InChIInChI=1S/C8H10N2OS/c1-3-4-10-6(2)5-7(11)9-8(10)12/h3,5H,1,4H2,2H3,(H,9,11,12)
InChIKeyHRKCCELCTAFTNT-UHFFFAOYSA-N
XLogP1.40
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-methyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (CID 130005078) is 6-methyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-methyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-methyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is C=CCn1c(C)cc(=O)[nH]c1=S.
What is the InChIKey of 6-methyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is HRKCCELCTAFTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-3-4-10-6(2)5-7(11)9-8(10)12/h3,5H,1,4H2,2H3,(H,9,11,12).
What are the key properties of 6-methyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
6-methyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 182.25 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 130005078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).