9-(3-chloro-5-fluorophenyl)-6-methoxy-7H-purine-8-thione

C12H8ClFN4OS — CID 107368061

IUPAC9-(3-chloro-5-fluorophenyl)-6-methoxy-7H-purine-8-thione
SMILESCOc1ncnc2c1[nH]c(=S)n2-c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H8ClFN4OS/c1-19-11-9-10(15-5-16-11)18(12(20)17-9)8-3-6(13)2-7(14)4-8/h2-5H,1H3,(H,17,20)
InChIKeyYIGRPYCQLUDQMD-UHFFFAOYSA-N
MW310.74 g/mol
LogP3.28
Rot. Bonds2

About 9-(3-chloro-5-fluorophenyl)-6-methoxy-7H-purine-8-thione

9-(3-chloro-5-fluorophenyl)-6-methoxy-7H-purine-8-thione (PubChem CID 107368061) has the molecular formula C12H8ClFN4OS and a molecular weight of 310.74 g/mol. Its IUPAC name is 9-(3-chloro-5-fluorophenyl)-6-methoxy-7H-purine-8-thione.

Molecular Properties

Compound Name9-(3-chloro-5-fluorophenyl)-6-methoxy-7H-purine-8-thione
PubChem CID107368061
Molecular FormulaC12H8ClFN4OS
Molecular Weight310.74 g/mol
Exact Mass310.01
IUPAC Name9-(3-chloro-5-fluorophenyl)-6-methoxy-7H-purine-8-thione
SMILESCOc1ncnc2c1[nH]c(=S)n2-c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H8ClFN4OS/c1-19-11-9-10(15-5-16-11)18(12(20)17-9)8-3-6(13)2-7(14)4-8/h2-5H,1H3,(H,17,20)
InChIKeyYIGRPYCQLUDQMD-UHFFFAOYSA-N
XLogP3.28
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 53.28
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-chloro-5-fluorophenyl)-6-methoxypurin-8-amine
CID 107368239
9-(2,5-difluoro-4-methylphenyl)-6-methoxy-7H-purine-8-thione
CID 103586535
3-(3-chloro-5-fluorophenyl)-6-methoxy-1H-benzimidazole-2-thione
CID 107368049
9-(3-bromo-2-methylphenyl)-6-methoxy-7H-purine-8-thione
CID 107636767
4-(3-chloro-5-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 107370701
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
9-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methoxy-7H-purine-8-thione
CID 106374810
9-[2-chloro-5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]phenyl]-6-methoxy-7H-purin-8-one
CID 59309809
7-chloro-3-(3,5-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836238
9-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-7H-purine-8-thione
CID 106171658

Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-5-fluorophenyl)-6-methoxy-7H-purine-8-thione?
The IUPAC name of 9-(3-chloro-5-fluorophenyl)-6-methoxy-7H-purine-8-thione (CID 107368061) is 9-(3-chloro-5-fluorophenyl)-6-methoxy-7H-purine-8-thione.
What is the SMILES notation for 9-(3-chloro-5-fluorophenyl)-6-methoxy-7H-purine-8-thione?
The canonical SMILES for 9-(3-chloro-5-fluorophenyl)-6-methoxy-7H-purine-8-thione is COc1ncnc2c1[nH]c(=S)n2-c1cc(F)cc(Cl)c1.
What is the InChIKey of 9-(3-chloro-5-fluorophenyl)-6-methoxy-7H-purine-8-thione?
The InChIKey is YIGRPYCQLUDQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN4OS/c1-19-11-9-10(15-5-16-11)18(12(20)17-9)8-3-6(13)2-7(14)4-8/h2-5H,1H3,(H,17,20).
What are the key properties of 9-(3-chloro-5-fluorophenyl)-6-methoxy-7H-purine-8-thione?
9-(3-chloro-5-fluorophenyl)-6-methoxy-7H-purine-8-thione has a molecular weight of 310.74 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-5-fluorophenyl)-6-methoxy-7H-purine-8-thione is sourced from PubChem (CID 107368061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).