3,7-dihydropurine-2-thione

C5H4N4S — CID 3015569

IUPAC3,7-dihydropurine-2-thione
SMILESS=c1ncc2[nH]cnc2[nH]1
InChIInChI=1S/C5H4N4S/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10)
InChIKeyHDBQZGJWHMCXIL-UHFFFAOYSA-N
MW152.18 g/mol
LogP1.02
Rot. Bonds

About 3,7-dihydropurine-2-thione

3,7-dihydropurine-2-thione (PubChem CID 3015569) has the molecular formula C5H4N4S and a molecular weight of 152.18 g/mol. Its IUPAC name is 3,7-dihydropurine-2-thione.

Molecular Properties

Compound Name3,7-dihydropurine-2-thione
PubChem CID3015569
Molecular FormulaC5H4N4S
Molecular Weight152.18 g/mol
Exact Mass152.02
IUPAC Name3,7-dihydropurine-2-thione
SMILESS=c1ncc2[nH]cnc2[nH]1
InChIInChI=1S/C5H4N4S/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10)
InChIKeyHDBQZGJWHMCXIL-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 3,7-dihydropurine-2-thione?
The IUPAC name of 3,7-dihydropurine-2-thione (CID 3015569) is 3,7-dihydropurine-2-thione.
What is the SMILES notation for 3,7-dihydropurine-2-thione?
The canonical SMILES for 3,7-dihydropurine-2-thione is S=c1ncc2[nH]cnc2[nH]1.
What is the InChIKey of 3,7-dihydropurine-2-thione?
The InChIKey is HDBQZGJWHMCXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4S/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10).
What are the key properties of 3,7-dihydropurine-2-thione?
3,7-dihydropurine-2-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 3,7-dihydropurine-2-thione is sourced from PubChem (CID 3015569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).