2-(ethylamino)-9-methyl-3H-purine-6-thione

C8H11N5S — CID 130009675

IUPAC2-(ethylamino)-9-methyl-3H-purine-6-thione
SMILESCCNc1nc(=S)c2ncn(C)c2[nH]1
InChIInChI=1S/C8H11N5S/c1-3-9-8-11-6-5(7(14)12-8)10-4-13(6)2/h4H,3H2,1-2H3,(H2,9,11,12,14)
InChIKeyKHAZIMKCVHPATL-UHFFFAOYSA-N
MW209.28 g/mol
LogP1.46
Rot. Bonds2

About 2-(ethylamino)-9-methyl-3H-purine-6-thione

2-(ethylamino)-9-methyl-3H-purine-6-thione (PubChem CID 130009675) has the molecular formula C8H11N5S and a molecular weight of 209.28 g/mol. Its IUPAC name is 2-(ethylamino)-9-methyl-3H-purine-6-thione.

Molecular Properties

Compound Name2-(ethylamino)-9-methyl-3H-purine-6-thione
PubChem CID130009675
Molecular FormulaC8H11N5S
Molecular Weight209.28 g/mol
Exact Mass209.07
IUPAC Name2-(ethylamino)-9-methyl-3H-purine-6-thione
SMILESCCNc1nc(=S)c2ncn(C)c2[nH]1
InChIInChI=1S/C8H11N5S/c1-3-9-8-11-6-5(7(14)12-8)10-4-13(6)2/h4H,3H2,1-2H3,(H2,9,11,12,14)
InChIKeyKHAZIMKCVHPATL-UHFFFAOYSA-N
XLogP1.46
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.28
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-9-methyl-3H-purine-6-thione?
The IUPAC name of 2-(ethylamino)-9-methyl-3H-purine-6-thione (CID 130009675) is 2-(ethylamino)-9-methyl-3H-purine-6-thione.
What is the SMILES notation for 2-(ethylamino)-9-methyl-3H-purine-6-thione?
The canonical SMILES for 2-(ethylamino)-9-methyl-3H-purine-6-thione is CCNc1nc(=S)c2ncn(C)c2[nH]1.
What is the InChIKey of 2-(ethylamino)-9-methyl-3H-purine-6-thione?
The InChIKey is KHAZIMKCVHPATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5S/c1-3-9-8-11-6-5(7(14)12-8)10-4-13(6)2/h4H,3H2,1-2H3,(H2,9,11,12,14).
What are the key properties of 2-(ethylamino)-9-methyl-3H-purine-6-thione?
2-(ethylamino)-9-methyl-3H-purine-6-thione has a molecular weight of 209.28 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-9-methyl-3H-purine-6-thione is sourced from PubChem (CID 130009675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).