9-(3-bromo-2-methylphenyl)-6-methoxy-7H-purine-8-thione

C13H11BrN4OS — CID 107636767

IUPAC9-(3-bromo-2-methylphenyl)-6-methoxy-7H-purine-8-thione
SMILESCOc1ncnc2c1[nH]c(=S)n2-c1cccc(Br)c1C
InChIInChI=1S/C13H11BrN4OS/c1-7-8(14)4-3-5-9(7)18-11-10(17-13(18)20)12(19-2)16-6-15-11/h3-6H,1-2H3,(H,17,20)
InChIKeyIDYGHODSNRIJGR-UHFFFAOYSA-N
MW351.23 g/mol
LogP3.56
Rot. Bonds2

About 9-(3-bromo-2-methylphenyl)-6-methoxy-7H-purine-8-thione

9-(3-bromo-2-methylphenyl)-6-methoxy-7H-purine-8-thione (PubChem CID 107636767) has the molecular formula C13H11BrN4OS and a molecular weight of 351.23 g/mol. Its IUPAC name is 9-(3-bromo-2-methylphenyl)-6-methoxy-7H-purine-8-thione.

Molecular Properties

Compound Name9-(3-bromo-2-methylphenyl)-6-methoxy-7H-purine-8-thione
PubChem CID107636767
Molecular FormulaC13H11BrN4OS
Molecular Weight351.23 g/mol
Exact Mass349.98
IUPAC Name9-(3-bromo-2-methylphenyl)-6-methoxy-7H-purine-8-thione
SMILESCOc1ncnc2c1[nH]c(=S)n2-c1cccc(Br)c1C
InChIInChI=1S/C13H11BrN4OS/c1-7-8(14)4-3-5-9(7)18-11-10(17-13(18)20)12(19-2)16-6-15-11/h3-6H,1-2H3,(H,17,20)
InChIKeyIDYGHODSNRIJGR-UHFFFAOYSA-N
XLogP3.56
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 53.56
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-(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
6-bromo-3-(3-bromo-2-methylphenyl)-1H-benzimidazole-2-thione
CID 107636770
3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 107636769
6-methoxy-9-(2-methylpentan-2-yl)-7H-purine-8-thione
CID 113471841
4-(3-bromo-2-methylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 107636687
9-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methoxy-7H-purine-8-thione
CID 106374810
9-(2-ethoxypropyl)-6-methoxy-7H-purine-8-thione
CID 113477775
6-methoxy-9-(4,4,4-trifluorobutyl)-7H-purine-8-thione
CID 115520838
9-(2,6-dibromophenyl)-6-methoxypurin-8-amine
CID 107601316
1-(3-bromo-2-methylphenyl)-4-methoxybenzimidazol-2-amine
CID 107637238
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-bromo-2-methylphenyl)-6-methoxy-7H-purine-8-thione?
The IUPAC name of 9-(3-bromo-2-methylphenyl)-6-methoxy-7H-purine-8-thione (CID 107636767) is 9-(3-bromo-2-methylphenyl)-6-methoxy-7H-purine-8-thione.
What is the SMILES notation for 9-(3-bromo-2-methylphenyl)-6-methoxy-7H-purine-8-thione?
The canonical SMILES for 9-(3-bromo-2-methylphenyl)-6-methoxy-7H-purine-8-thione is COc1ncnc2c1[nH]c(=S)n2-c1cccc(Br)c1C.
What is the InChIKey of 9-(3-bromo-2-methylphenyl)-6-methoxy-7H-purine-8-thione?
The InChIKey is IDYGHODSNRIJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4OS/c1-7-8(14)4-3-5-9(7)18-11-10(17-13(18)20)12(19-2)16-6-15-11/h3-6H,1-2H3,(H,17,20).
What are the key properties of 9-(3-bromo-2-methylphenyl)-6-methoxy-7H-purine-8-thione?
9-(3-bromo-2-methylphenyl)-6-methoxy-7H-purine-8-thione has a molecular weight of 351.23 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-2-methylphenyl)-6-methoxy-7H-purine-8-thione is sourced from PubChem (CID 107636767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).