1-(3-fluoro-2-methylphenyl)-2-sulfanylidenepyrimidin-4-one

C11H9FN2OS — CID 62402920

IUPAC1-(3-fluoro-2-methylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1c(F)cccc1-n1ccc(=O)[nH]c1=S
InChIInChI=1S/C11H9FN2OS/c1-7-8(12)3-2-4-9(7)14-6-5-10(15)13-11(14)16/h2-6H,1H3,(H,13,15,16)
InChIKeyFAHKWJMUDCXXPS-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.34
Rot. Bonds1

About 1-(3-fluoro-2-methylphenyl)-2-sulfanylidenepyrimidin-4-one

1-(3-fluoro-2-methylphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 62402920) has the molecular formula C11H9FN2OS and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(3-fluoro-2-methylphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(3-fluoro-2-methylphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID62402920
Molecular FormulaC11H9FN2OS
Molecular Weight236.27 g/mol
Exact Mass236.04
IUPAC Name1-(3-fluoro-2-methylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1c(F)cccc1-n1ccc(=O)[nH]c1=S
InChIInChI=1S/C11H9FN2OS/c1-7-8(12)3-2-4-9(7)14-6-5-10(15)13-11(14)16/h2-6H,1H3,(H,13,15,16)
InChIKeyFAHKWJMUDCXXPS-UHFFFAOYSA-N
XLogP2.34
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-fluoro-2-methylphenyl)-2-sulfanylidenepyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(3-fluoro-2-methylphenyl)-2-sulfanylidenepyrimidin-4-one (CID 62402920) is 1-(3-fluoro-2-methylphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(3-fluoro-2-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(3-fluoro-2-methylphenyl)-2-sulfanylidenepyrimidin-4-one is Cc1c(F)cccc1-n1ccc(=O)[nH]c1=S.
What is the InChIKey of 1-(3-fluoro-2-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is FAHKWJMUDCXXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2OS/c1-7-8(12)3-2-4-9(7)14-6-5-10(15)13-11(14)16/h2-6H,1H3,(H,13,15,16).
What are the key properties of 1-(3-fluoro-2-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
1-(3-fluoro-2-methylphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 236.27 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-methylphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 62402920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).