5-[(4-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

C12H11FN2OS — CID 705344

IUPAC5-[(4-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(F)cc1
InChIInChI=1S/C12H11FN2OS/c1-7-10(11(16)15-12(17)14-7)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H2,14,15,16,17)
InChIKeyFQTSAGYEEWAYQZ-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.47
Rot. Bonds2

About 5-[(4-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

5-[(4-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 705344) has the molecular formula C12H11FN2OS and a molecular weight of 250.30 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID705344
Molecular FormulaC12H11FN2OS
Molecular Weight250.30 g/mol
Exact Mass250.06
IUPAC Name5-[(4-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(F)cc1
InChIInChI=1S/C12H11FN2OS/c1-7-10(11(16)15-12(17)14-7)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H2,14,15,16,17)
InChIKeyFQTSAGYEEWAYQZ-UHFFFAOYSA-N
XLogP2.47
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(4-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-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 5-[(4-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 705344) is 5-[(4-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is Cc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(F)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is FQTSAGYEEWAYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2OS/c1-7-10(11(16)15-12(17)14-7)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H2,14,15,16,17).
What are the key properties of 5-[(4-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(4-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 250.30 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 705344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).