3,7,8,9-tetrahydropurine-6-thione

C5H6N4S — CID 24867573

IUPAC3,7,8,9-tetrahydropurine-6-thione
SMILESS=c1nc[nH]c2c1NCN2
InChIInChI=1S/C5H6N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h2,6H,1H2,(H2,7,8,9,10)
InChIKeyLFFLLLLXYGFYGC-UHFFFAOYSA-N
MW154.20 g/mol
LogP0.93
Rot. Bonds

About 3,7,8,9-tetrahydropurine-6-thione

3,7,8,9-tetrahydropurine-6-thione (PubChem CID 24867573) has the molecular formula C5H6N4S and a molecular weight of 154.20 g/mol. Its IUPAC name is 3,7,8,9-tetrahydropurine-6-thione.

Molecular Properties

Compound Name3,7,8,9-tetrahydropurine-6-thione
PubChem CID24867573
Molecular FormulaC5H6N4S
Molecular Weight154.20 g/mol
Exact Mass154.03
IUPAC Name3,7,8,9-tetrahydropurine-6-thione
SMILESS=c1nc[nH]c2c1NCN2
InChIInChI=1S/C5H6N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h2,6H,1H2,(H2,7,8,9,10)
InChIKeyLFFLLLLXYGFYGC-UHFFFAOYSA-N
XLogP0.93
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.20
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7,8,9-tetrahydropurine-6-thione?
The IUPAC name of 3,7,8,9-tetrahydropurine-6-thione (CID 24867573) is 3,7,8,9-tetrahydropurine-6-thione.
What is the SMILES notation for 3,7,8,9-tetrahydropurine-6-thione?
The canonical SMILES for 3,7,8,9-tetrahydropurine-6-thione is S=c1nc[nH]c2c1NCN2.
What is the InChIKey of 3,7,8,9-tetrahydropurine-6-thione?
The InChIKey is LFFLLLLXYGFYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h2,6H,1H2,(H2,7,8,9,10).
What are the key properties of 3,7,8,9-tetrahydropurine-6-thione?
3,7,8,9-tetrahydropurine-6-thione has a molecular weight of 154.20 g/mol, XLogP of 0.93, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,8,9-tetrahydropurine-6-thione is sourced from PubChem (CID 24867573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).