3,7-dihydropurine-6-thione;hydrate

C5H6N4OS — CID 2724350

IUPAC3,7-dihydropurine-6-thione;hydrate
SMILESO.S=c1nc[nH]c2nc[nH]c12
InChIInChI=1S/C5H4N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);1H2
InChIKeyWFFQYWAAEWLHJC-UHFFFAOYSA-N
MW170.20 g/mol
LogP0.19
Rot. Bonds

About 3,7-dihydropurine-6-thione;hydrate

3,7-dihydropurine-6-thione;hydrate (PubChem CID 2724350) has the molecular formula C5H6N4OS and a molecular weight of 170.20 g/mol. Its IUPAC name is 3,7-dihydropurine-6-thione;hydrate.

Molecular Properties

Compound Name3,7-dihydropurine-6-thione;hydrate
PubChem CID2724350
Molecular FormulaC5H6N4OS
Molecular Weight170.20 g/mol
Exact Mass170.03
IUPAC Name3,7-dihydropurine-6-thione;hydrate
SMILESO.S=c1nc[nH]c2nc[nH]c12
InChIInChI=1S/C5H4N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);1H2
InChIKeyWFFQYWAAEWLHJC-UHFFFAOYSA-N
XLogP0.19
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.20
LogP ≤ 50.19
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-6-thione;hydrate?
The IUPAC name of 3,7-dihydropurine-6-thione;hydrate (CID 2724350) is 3,7-dihydropurine-6-thione;hydrate.
What is the SMILES notation for 3,7-dihydropurine-6-thione;hydrate?
The canonical SMILES for 3,7-dihydropurine-6-thione;hydrate is O.S=c1nc[nH]c2nc[nH]c12.
What is the InChIKey of 3,7-dihydropurine-6-thione;hydrate?
The InChIKey is WFFQYWAAEWLHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);1H2.
What are the key properties of 3,7-dihydropurine-6-thione;hydrate?
3,7-dihydropurine-6-thione;hydrate has a molecular weight of 170.20 g/mol, XLogP of 0.19, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydropurine-6-thione;hydrate is sourced from PubChem (CID 2724350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).