7,9-dihydropurine-8-thione

C5H4N4S — CID 4265275

IUPAC7,9-dihydropurine-8-thione
SMILESS=c1[nH]c2cncnc2[nH]1
InChIInChI=1S/C5H4N4S/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)
InChIKeyVABISHCLVYMGAU-UHFFFAOYSA-N
MW152.18 g/mol
LogP1.02
Rot. Bonds

About 7,9-dihydropurine-8-thione

7,9-dihydropurine-8-thione (PubChem CID 4265275) has the molecular formula C5H4N4S and a molecular weight of 152.18 g/mol. Its IUPAC name is 7,9-dihydropurine-8-thione.

Molecular Properties

Compound Name7,9-dihydropurine-8-thione
PubChem CID4265275
Molecular FormulaC5H4N4S
Molecular Weight152.18 g/mol
Exact Mass152.02
IUPAC Name7,9-dihydropurine-8-thione
SMILESS=c1[nH]c2cncnc2[nH]1
InChIInChI=1S/C5H4N4S/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)
InChIKeyVABISHCLVYMGAU-UHFFFAOYSA-N
XLogP1.02
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.18
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 7,9-dihydropurine-8-thione?
The IUPAC name of 7,9-dihydropurine-8-thione (CID 4265275) is 7,9-dihydropurine-8-thione.
What is the SMILES notation for 7,9-dihydropurine-8-thione?
The canonical SMILES for 7,9-dihydropurine-8-thione is S=c1[nH]c2cncnc2[nH]1.
What is the InChIKey of 7,9-dihydropurine-8-thione?
The InChIKey is VABISHCLVYMGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4S/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10).
What are the key properties of 7,9-dihydropurine-8-thione?
7,9-dihydropurine-8-thione has a molecular weight of 152.18 g/mol, XLogP of 1.02, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dihydropurine-8-thione is sourced from PubChem (CID 4265275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).