8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purine-2-thione

C12H17N5S — CID 15541455

IUPAC8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purine-2-thione
SMILESCCNc1nc(=S)n(CC)c2nc(C3CC3)[nH]c12
InChIInChI=1S/C12H17N5S/c1-3-13-10-8-11(17(4-2)12(18)16-10)15-9(14-8)7-5-6-7/h7H,3-6H2,1-2H3,(H,14,15)(H,13,16,18)
InChIKeyWHZNLWREPISRKQ-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.82
Rot. Bonds4

About 8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purine-2-thione

8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purine-2-thione (PubChem CID 15541455) has the molecular formula C12H17N5S and a molecular weight of 263.37 g/mol. Its IUPAC name is 8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purine-2-thione.

Molecular Properties

Compound Name8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purine-2-thione
PubChem CID15541455
Molecular FormulaC12H17N5S
Molecular Weight263.37 g/mol
Exact Mass263.12
IUPAC Name8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purine-2-thione
SMILESCCNc1nc(=S)n(CC)c2nc(C3CC3)[nH]c12
InChIInChI=1S/C12H17N5S/c1-3-13-10-8-11(17(4-2)12(18)16-10)15-9(14-8)7-5-6-7/h7H,3-6H2,1-2H3,(H,14,15)(H,13,16,18)
InChIKeyWHZNLWREPISRKQ-UHFFFAOYSA-N
XLogP2.82
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purine-2-thione?
The IUPAC name of 8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purine-2-thione (CID 15541455) is 8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purine-2-thione.
What is the SMILES notation for 8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purine-2-thione?
The canonical SMILES for 8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purine-2-thione is CCNc1nc(=S)n(CC)c2nc(C3CC3)[nH]c12.
What is the InChIKey of 8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purine-2-thione?
The InChIKey is WHZNLWREPISRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S/c1-3-13-10-8-11(17(4-2)12(18)16-10)15-9(14-8)7-5-6-7/h7H,3-6H2,1-2H3,(H,14,15)(H,13,16,18).
What are the key properties of 8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purine-2-thione?
8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purine-2-thione has a molecular weight of 263.37 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-3-ethyl-6-(ethylamino)-7H-purine-2-thione is sourced from PubChem (CID 15541455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).