6-methoxy-9-(2-methylpentan-2-yl)-7H-purine-8-thione

C12H18N4OS — CID 113471841

IUPAC6-methoxy-9-(2-methylpentan-2-yl)-7H-purine-8-thione
SMILESCCCC(C)(C)n1c(=S)[nH]c2c(OC)ncnc21
InChIInChI=1S/C12H18N4OS/c1-5-6-12(2,3)16-9-8(15-11(16)18)10(17-4)14-7-13-9/h7H,5-6H2,1-4H3,(H,15,18)
InChIKeyJQARGIQIQXTXDV-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.03
Rot. Bonds4

About 6-methoxy-9-(2-methylpentan-2-yl)-7H-purine-8-thione

6-methoxy-9-(2-methylpentan-2-yl)-7H-purine-8-thione (PubChem CID 113471841) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 6-methoxy-9-(2-methylpentan-2-yl)-7H-purine-8-thione.

Molecular Properties

Compound Name6-methoxy-9-(2-methylpentan-2-yl)-7H-purine-8-thione
PubChem CID113471841
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name6-methoxy-9-(2-methylpentan-2-yl)-7H-purine-8-thione
SMILESCCCC(C)(C)n1c(=S)[nH]c2c(OC)ncnc21
InChIInChI=1S/C12H18N4OS/c1-5-6-12(2,3)16-9-8(15-11(16)18)10(17-4)14-7-13-9/h7H,5-6H2,1-4H3,(H,15,18)
InChIKeyJQARGIQIQXTXDV-UHFFFAOYSA-N
XLogP3.03
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.03
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

6-methoxy-9-(4,4,4-trifluorobutyl)-7H-purine-8-thione
CID 115520838
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-(cyclopenten-1-yl)ethyl]-6-methoxy-7H-purine-8-thione
CID 106171658
6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)-7H-purine-8-thione
CID 80719424
9-(2,5-difluoro-4-methylphenyl)-6-methoxy-7H-purine-8-thione
CID 103586535
9-(3-chloro-5-fluorophenyl)-6-methoxy-7H-purine-8-thione
CID 107368061
9-(3-bromo-2-methylphenyl)-6-methoxy-7H-purine-8-thione
CID 107636767
5-methyl-3-(2-methylbutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138122
1-methyl-3-propyl-6-(2,4,4-trimethylpentan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79281418
6-tert-butyl-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302003
5-chloro-4-methoxy-6-(3-methyloctan-3-yl)pyrimidine
CID 146377305

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-9-(2-methylpentan-2-yl)-7H-purine-8-thione?
The IUPAC name of 6-methoxy-9-(2-methylpentan-2-yl)-7H-purine-8-thione (CID 113471841) is 6-methoxy-9-(2-methylpentan-2-yl)-7H-purine-8-thione.
What is the SMILES notation for 6-methoxy-9-(2-methylpentan-2-yl)-7H-purine-8-thione?
The canonical SMILES for 6-methoxy-9-(2-methylpentan-2-yl)-7H-purine-8-thione is CCCC(C)(C)n1c(=S)[nH]c2c(OC)ncnc21.
What is the InChIKey of 6-methoxy-9-(2-methylpentan-2-yl)-7H-purine-8-thione?
The InChIKey is JQARGIQIQXTXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-5-6-12(2,3)16-9-8(15-11(16)18)10(17-4)14-7-13-9/h7H,5-6H2,1-4H3,(H,15,18).
What are the key properties of 6-methoxy-9-(2-methylpentan-2-yl)-7H-purine-8-thione?
6-methoxy-9-(2-methylpentan-2-yl)-7H-purine-8-thione has a molecular weight of 266.37 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-9-(2-methylpentan-2-yl)-7H-purine-8-thione is sourced from PubChem (CID 113471841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).