3-[(4-fluorophenyl)methyl]-2-sulfanylidene-7H-purin-6-one

C12H9FN4OS — CID 10378726

IUPAC3-[(4-fluorophenyl)methyl]-2-sulfanylidene-7H-purin-6-one
SMILESO=c1[nH]c(=S)n(Cc2ccc(F)cc2)c2nc[nH]c12
InChIInChI=1S/C12H9FN4OS/c13-8-3-1-7(2-4-8)5-17-10-9(14-6-15-10)11(18)16-12(17)19/h1-4,6H,5H2,(H,14,15)(H,16,18,19)
InChIKeyGMNQNGTVFNOHLD-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.97
Rot. Bonds2

About 3-[(4-fluorophenyl)methyl]-2-sulfanylidene-7H-purin-6-one

3-[(4-fluorophenyl)methyl]-2-sulfanylidene-7H-purin-6-one (PubChem CID 10378726) has the molecular formula C12H9FN4OS and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-2-sulfanylidene-7H-purin-6-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-2-sulfanylidene-7H-purin-6-one
PubChem CID10378726
Molecular FormulaC12H9FN4OS
Molecular Weight276.30 g/mol
Exact Mass276.05
IUPAC Name3-[(4-fluorophenyl)methyl]-2-sulfanylidene-7H-purin-6-one
SMILESO=c1[nH]c(=S)n(Cc2ccc(F)cc2)c2nc[nH]c12
InChIInChI=1S/C12H9FN4OS/c13-8-3-1-7(2-4-8)5-17-10-9(14-6-15-10)11(18)16-12(17)19/h1-4,6H,5H2,(H,14,15)(H,16,18,19)
InChIKeyGMNQNGTVFNOHLD-UHFFFAOYSA-N
XLogP1.97
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(4-fluorophenyl)methyl]-2-sulfanylidene-7H-purin-6-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 3-[(4-fluorophenyl)methyl]-2-sulfanylidene-7H-purin-6-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-2-sulfanylidene-7H-purin-6-one (CID 10378726) is 3-[(4-fluorophenyl)methyl]-2-sulfanylidene-7H-purin-6-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-2-sulfanylidene-7H-purin-6-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-2-sulfanylidene-7H-purin-6-one is O=c1[nH]c(=S)n(Cc2ccc(F)cc2)c2nc[nH]c12.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-2-sulfanylidene-7H-purin-6-one?
The InChIKey is GMNQNGTVFNOHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4OS/c13-8-3-1-7(2-4-8)5-17-10-9(14-6-15-10)11(18)16-12(17)19/h1-4,6H,5H2,(H,14,15)(H,16,18,19).
What are the key properties of 3-[(4-fluorophenyl)methyl]-2-sulfanylidene-7H-purin-6-one?
3-[(4-fluorophenyl)methyl]-2-sulfanylidene-7H-purin-6-one has a molecular weight of 276.30 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-2-sulfanylidene-7H-purin-6-one is sourced from PubChem (CID 10378726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).