2-(ethylamino)-3,7-dihydropurine-6-thione

C7H9N5S — CID 4995062

IUPAC2-(ethylamino)-3,7-dihydropurine-6-thione
SMILESCCNc1nc(=S)c2[nH]cnc2[nH]1
InChIInChI=1S/C7H9N5S/c1-2-8-7-11-5-4(6(13)12-7)9-3-10-5/h3H,2H2,1H3,(H3,8,9,10,11,12,13)
InChIKeyGSWPBKWDDAQMIQ-UHFFFAOYSA-N
MW195.25 g/mol
LogP1.45
Rot. Bonds2

About 2-(ethylamino)-3,7-dihydropurine-6-thione

2-(ethylamino)-3,7-dihydropurine-6-thione (PubChem CID 4995062) has the molecular formula C7H9N5S and a molecular weight of 195.25 g/mol. Its IUPAC name is 2-(ethylamino)-3,7-dihydropurine-6-thione.

Molecular Properties

Compound Name2-(ethylamino)-3,7-dihydropurine-6-thione
PubChem CID4995062
Molecular FormulaC7H9N5S
Molecular Weight195.25 g/mol
Exact Mass195.06
IUPAC Name2-(ethylamino)-3,7-dihydropurine-6-thione
SMILESCCNc1nc(=S)c2[nH]cnc2[nH]1
InChIInChI=1S/C7H9N5S/c1-2-8-7-11-5-4(6(13)12-7)9-3-10-5/h3H,2H2,1H3,(H3,8,9,10,11,12,13)
InChIKeyGSWPBKWDDAQMIQ-UHFFFAOYSA-N
XLogP1.45
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(ethylamino)-3,7-dihydropurine-6-thione?
The IUPAC name of 2-(ethylamino)-3,7-dihydropurine-6-thione (CID 4995062) is 2-(ethylamino)-3,7-dihydropurine-6-thione.
What is the SMILES notation for 2-(ethylamino)-3,7-dihydropurine-6-thione?
The canonical SMILES for 2-(ethylamino)-3,7-dihydropurine-6-thione is CCNc1nc(=S)c2[nH]cnc2[nH]1.
What is the InChIKey of 2-(ethylamino)-3,7-dihydropurine-6-thione?
The InChIKey is GSWPBKWDDAQMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5S/c1-2-8-7-11-5-4(6(13)12-7)9-3-10-5/h3H,2H2,1H3,(H3,8,9,10,11,12,13).
What are the key properties of 2-(ethylamino)-3,7-dihydropurine-6-thione?
2-(ethylamino)-3,7-dihydropurine-6-thione has a molecular weight of 195.25 g/mol, XLogP of 1.45, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-3,7-dihydropurine-6-thione is sourced from PubChem (CID 4995062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).