6-(trideuteriomethyl)-1,7-dihydropurine-2-thione

C6H6N4S — CID 170991229

IUPAC6-(trideuteriomethyl)-1,7-dihydropurine-2-thione
SMILES[2H]C([2H])([2H])c1[nH]c(=S)nc2nc[nH]c12
InChIInChI=1S/C6H6N4S/c1-3-4-5(8-2-7-4)10-6(11)9-3/h2H,1H3,(H2,7,8,9,10,11)/i1D3
InChIKeyRETZWTMHXMVXSV-FIBGUPNXSA-N
MW169.23 g/mol
LogP1.32
Rot. Bonds1

About 6-(trideuteriomethyl)-1,7-dihydropurine-2-thione

6-(trideuteriomethyl)-1,7-dihydropurine-2-thione (PubChem CID 170991229) has the molecular formula C6H6N4S and a molecular weight of 169.23 g/mol. Its IUPAC name is 6-(trideuteriomethyl)-1,7-dihydropurine-2-thione.

Molecular Properties

Compound Name6-(trideuteriomethyl)-1,7-dihydropurine-2-thione
PubChem CID170991229
Molecular FormulaC6H6N4S
Molecular Weight169.23 g/mol
Exact Mass169.05
IUPAC Name6-(trideuteriomethyl)-1,7-dihydropurine-2-thione
SMILES[2H]C([2H])([2H])c1[nH]c(=S)nc2nc[nH]c12
InChIInChI=1S/C6H6N4S/c1-3-4-5(8-2-7-4)10-6(11)9-3/h2H,1H3,(H2,7,8,9,10,11)/i1D3
InChIKeyRETZWTMHXMVXSV-FIBGUPNXSA-N
XLogP1.32
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 51.32
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 6-(trideuteriomethyl)-1,7-dihydropurine-2-thione?
The IUPAC name of 6-(trideuteriomethyl)-1,7-dihydropurine-2-thione (CID 170991229) is 6-(trideuteriomethyl)-1,7-dihydropurine-2-thione.
What is the SMILES notation for 6-(trideuteriomethyl)-1,7-dihydropurine-2-thione?
The canonical SMILES for 6-(trideuteriomethyl)-1,7-dihydropurine-2-thione is [2H]C([2H])([2H])c1[nH]c(=S)nc2nc[nH]c12.
What is the InChIKey of 6-(trideuteriomethyl)-1,7-dihydropurine-2-thione?
The InChIKey is RETZWTMHXMVXSV-FIBGUPNXSA-N. The full InChI is InChI=1S/C6H6N4S/c1-3-4-5(8-2-7-4)10-6(11)9-3/h2H,1H3,(H2,7,8,9,10,11)/i1D3.
What are the key properties of 6-(trideuteriomethyl)-1,7-dihydropurine-2-thione?
6-(trideuteriomethyl)-1,7-dihydropurine-2-thione has a molecular weight of 169.23 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trideuteriomethyl)-1,7-dihydropurine-2-thione is sourced from PubChem (CID 170991229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).