9-methyl-7H-purine-8-thione

C6H6N4S — CID 5191903

IUPAC9-methyl-7H-purine-8-thione
SMILESCn1c(=S)[nH]c2cncnc21
InChIInChI=1S/C6H6N4S/c1-10-5-4(9-6(10)11)2-7-3-8-5/h2-3H,1H3,(H,9,11)
InChIKeyLOCQWLOWPUZSDX-UHFFFAOYSA-N
MW166.21 g/mol
LogP1.03
Rot. Bonds

About 9-methyl-7H-purine-8-thione

9-methyl-7H-purine-8-thione (PubChem CID 5191903) has the molecular formula C6H6N4S and a molecular weight of 166.21 g/mol. Its IUPAC name is 9-methyl-7H-purine-8-thione.

Molecular Properties

Compound Name9-methyl-7H-purine-8-thione
PubChem CID5191903
Molecular FormulaC6H6N4S
Molecular Weight166.21 g/mol
Exact Mass166.03
IUPAC Name9-methyl-7H-purine-8-thione
SMILESCn1c(=S)[nH]c2cncnc21
InChIInChI=1S/C6H6N4S/c1-10-5-4(9-6(10)11)2-7-3-8-5/h2-3H,1H3,(H,9,11)
InChIKeyLOCQWLOWPUZSDX-UHFFFAOYSA-N
XLogP1.03
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Amino-7,9-dihydro-8H-purine-8-thione
CID 5354970
Pyrimidine-2,4,5-triamine
CID 148506
7H-Purin-8-ol
CID 229771
4,5-Diaminopyrimidine
CID 83703
7H-Purine-8-thiol
CID 4265275
8-Oxo-7,8-dihydrodeoxyguanine
CID 5356758
2-chloro-9H-purin-8-yl hydrosulfide
CID 5355349
2-Chloro-7,9-dihydro-8H-purin-8-one
CID 5356633
N4-methylpyrimidine-4,5-diamine
CID 12523164
Pyrimidine-4,5-diamine--hydrogen chloride (1/1)
CID 20562705
4-N-(propan-2-yl)pyrimidine-4,5-diamine
CID 21820835
4-N,4-N-dimethylpyrimidine-4,5-diamine
CID 45080467

Frequently Asked Questions

What is the IUPAC name of 9-methyl-7H-purine-8-thione?
The IUPAC name of 9-methyl-7H-purine-8-thione (CID 5191903) is 9-methyl-7H-purine-8-thione.
What is the SMILES notation for 9-methyl-7H-purine-8-thione?
The canonical SMILES for 9-methyl-7H-purine-8-thione is Cn1c(=S)[nH]c2cncnc21.
What is the InChIKey of 9-methyl-7H-purine-8-thione?
The InChIKey is LOCQWLOWPUZSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4S/c1-10-5-4(9-6(10)11)2-7-3-8-5/h2-3H,1H3,(H,9,11).
What are the key properties of 9-methyl-7H-purine-8-thione?
9-methyl-7H-purine-8-thione has a molecular weight of 166.21 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-7H-purine-8-thione is sourced from PubChem (CID 5191903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).