9-(2,5-difluoro-4-methylphenyl)-6-methoxy-7H-purine-8-thione

C13H10F2N4OS — CID 103586535

IUPAC9-(2,5-difluoro-4-methylphenyl)-6-methoxy-7H-purine-8-thione
SMILESCOc1ncnc2c1[nH]c(=S)n2-c1cc(F)c(C)cc1F
InChIInChI=1S/C13H10F2N4OS/c1-6-3-8(15)9(4-7(6)14)19-11-10(18-13(19)21)12(20-2)17-5-16-11/h3-5H,1-2H3,(H,18,21)
InChIKeyLBCXVRIKUANNQQ-UHFFFAOYSA-N
MW308.31 g/mol
LogP3.07
Rot. Bonds2

About 9-(2,5-difluoro-4-methylphenyl)-6-methoxy-7H-purine-8-thione

9-(2,5-difluoro-4-methylphenyl)-6-methoxy-7H-purine-8-thione (PubChem CID 103586535) has the molecular formula C13H10F2N4OS and a molecular weight of 308.31 g/mol. Its IUPAC name is 9-(2,5-difluoro-4-methylphenyl)-6-methoxy-7H-purine-8-thione.

Molecular Properties

Compound Name9-(2,5-difluoro-4-methylphenyl)-6-methoxy-7H-purine-8-thione
PubChem CID103586535
Molecular FormulaC13H10F2N4OS
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC Name9-(2,5-difluoro-4-methylphenyl)-6-methoxy-7H-purine-8-thione
SMILESCOc1ncnc2c1[nH]c(=S)n2-c1cc(F)c(C)cc1F
InChIInChI=1S/C13H10F2N4OS/c1-6-3-8(15)9(4-7(6)14)19-11-10(18-13(19)21)12(20-2)17-5-16-11/h3-5H,1-2H3,(H,18,21)
InChIKeyLBCXVRIKUANNQQ-UHFFFAOYSA-N
XLogP3.07
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(3-bromo-2-methylphenyl)-6-methoxy-7H-purine-8-thione
CID 107636767
9-(3-chloro-5-fluorophenyl)-6-methoxy-7H-purine-8-thione
CID 107368061
6-bromo-3-(2,5-difluoro-4-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 103586557
3-(2,5-difluoro-4-methylphenyl)-6-methoxy-1H-benzimidazole-2-thione
CID 103586537
3-(2-fluoro-5-methylphenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79288566
9-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methoxy-7H-purine-8-thione
CID 106374810
3-(4-chloro-2-fluorophenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79288500
6-methoxy-9-(4,4,4-trifluorobutyl)-7H-purine-8-thione
CID 115520838
6-methoxy-9-(2-methylpentan-2-yl)-7H-purine-8-thione
CID 113471841
9-(2-ethoxypropyl)-6-methoxy-7H-purine-8-thione
CID 113477775
6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 103586540
3-(5-fluoro-2-methylphenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79288708

Frequently Asked Questions

What is the IUPAC name of 9-(2,5-difluoro-4-methylphenyl)-6-methoxy-7H-purine-8-thione?
The IUPAC name of 9-(2,5-difluoro-4-methylphenyl)-6-methoxy-7H-purine-8-thione (CID 103586535) is 9-(2,5-difluoro-4-methylphenyl)-6-methoxy-7H-purine-8-thione.
What is the SMILES notation for 9-(2,5-difluoro-4-methylphenyl)-6-methoxy-7H-purine-8-thione?
The canonical SMILES for 9-(2,5-difluoro-4-methylphenyl)-6-methoxy-7H-purine-8-thione is COc1ncnc2c1[nH]c(=S)n2-c1cc(F)c(C)cc1F.
What is the InChIKey of 9-(2,5-difluoro-4-methylphenyl)-6-methoxy-7H-purine-8-thione?
The InChIKey is LBCXVRIKUANNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N4OS/c1-6-3-8(15)9(4-7(6)14)19-11-10(18-13(19)21)12(20-2)17-5-16-11/h3-5H,1-2H3,(H,18,21).
What are the key properties of 9-(2,5-difluoro-4-methylphenyl)-6-methoxy-7H-purine-8-thione?
9-(2,5-difluoro-4-methylphenyl)-6-methoxy-7H-purine-8-thione has a molecular weight of 308.31 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,5-difluoro-4-methylphenyl)-6-methoxy-7H-purine-8-thione is sourced from PubChem (CID 103586535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).