2-ethyl-3,7-dihydropurine-6-thione

C7H8N4S — CID 3829955

IUPAC2-ethyl-3,7-dihydropurine-6-thione
SMILESCCc1nc(=S)c2[nH]cnc2[nH]1
InChIInChI=1S/C7H8N4S/c1-2-4-10-6-5(7(12)11-4)8-3-9-6/h3H,2H2,1H3,(H2,8,9,10,11,12)
InChIKeyTULKTJVBFAUXFD-UHFFFAOYSA-N
MW180.24 g/mol
LogP1.58
Rot. Bonds1

About 2-ethyl-3,7-dihydropurine-6-thione

2-ethyl-3,7-dihydropurine-6-thione (PubChem CID 3829955) has the molecular formula C7H8N4S and a molecular weight of 180.24 g/mol. Its IUPAC name is 2-ethyl-3,7-dihydropurine-6-thione.

Molecular Properties

Compound Name2-ethyl-3,7-dihydropurine-6-thione
PubChem CID3829955
Molecular FormulaC7H8N4S
Molecular Weight180.24 g/mol
Exact Mass180.05
IUPAC Name2-ethyl-3,7-dihydropurine-6-thione
SMILESCCc1nc(=S)c2[nH]cnc2[nH]1
InChIInChI=1S/C7H8N4S/c1-2-4-10-6-5(7(12)11-4)8-3-9-6/h3H,2H2,1H3,(H2,8,9,10,11,12)
InChIKeyTULKTJVBFAUXFD-UHFFFAOYSA-N
XLogP1.58
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 51.58
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 2-ethyl-3,7-dihydropurine-6-thione?
The IUPAC name of 2-ethyl-3,7-dihydropurine-6-thione (CID 3829955) is 2-ethyl-3,7-dihydropurine-6-thione.
What is the SMILES notation for 2-ethyl-3,7-dihydropurine-6-thione?
The canonical SMILES for 2-ethyl-3,7-dihydropurine-6-thione is CCc1nc(=S)c2[nH]cnc2[nH]1.
What is the InChIKey of 2-ethyl-3,7-dihydropurine-6-thione?
The InChIKey is TULKTJVBFAUXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4S/c1-2-4-10-6-5(7(12)11-4)8-3-9-6/h3H,2H2,1H3,(H2,8,9,10,11,12).
What are the key properties of 2-ethyl-3,7-dihydropurine-6-thione?
2-ethyl-3,7-dihydropurine-6-thione has a molecular weight of 180.24 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,7-dihydropurine-6-thione is sourced from PubChem (CID 3829955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).