7-pentyl-3H-purine-6-thione

C10H14N4S — CID 10353512

IUPAC7-pentyl-3H-purine-6-thione
SMILESCCCCCn1cnc2[nH]cnc(=S)c21
InChIInChI=1S/C10H14N4S/c1-2-3-4-5-14-7-13-9-8(14)10(15)12-6-11-9/h6-7H,2-5H2,1H3,(H,11,12,15)
InChIKeyAALXDMWMPBZCFU-UHFFFAOYSA-N
MW222.32 g/mol
LogP2.68
Rot. Bonds4

About 7-pentyl-3H-purine-6-thione

7-pentyl-3H-purine-6-thione (PubChem CID 10353512) has the molecular formula C10H14N4S and a molecular weight of 222.32 g/mol. Its IUPAC name is 7-pentyl-3H-purine-6-thione.

Molecular Properties

Compound Name7-pentyl-3H-purine-6-thione
PubChem CID10353512
Molecular FormulaC10H14N4S
Molecular Weight222.32 g/mol
Exact Mass222.09
IUPAC Name7-pentyl-3H-purine-6-thione
SMILESCCCCCn1cnc2[nH]cnc(=S)c21
InChIInChI=1S/C10H14N4S/c1-2-3-4-5-14-7-13-9-8(14)10(15)12-6-11-9/h6-7H,2-5H2,1H3,(H,11,12,15)
InChIKeyAALXDMWMPBZCFU-UHFFFAOYSA-N
XLogP2.68
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-pentyl-3H-purine-6-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 7-pentyl-3H-purine-6-thione?
The IUPAC name of 7-pentyl-3H-purine-6-thione (CID 10353512) is 7-pentyl-3H-purine-6-thione.
What is the SMILES notation for 7-pentyl-3H-purine-6-thione?
The canonical SMILES for 7-pentyl-3H-purine-6-thione is CCCCCn1cnc2[nH]cnc(=S)c21.
What is the InChIKey of 7-pentyl-3H-purine-6-thione?
The InChIKey is AALXDMWMPBZCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4S/c1-2-3-4-5-14-7-13-9-8(14)10(15)12-6-11-9/h6-7H,2-5H2,1H3,(H,11,12,15).
What are the key properties of 7-pentyl-3H-purine-6-thione?
7-pentyl-3H-purine-6-thione has a molecular weight of 222.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pentyl-3H-purine-6-thione is sourced from PubChem (CID 10353512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).