3,7-dihydropurine-6-thione

C5H4N4S — CID 667490

💊View drug profile → mercaptopurine
IUPAC3,7-dihydropurine-6-thione
SMILESS=c1nc[nH]c2nc[nH]c12
InChIInChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
InChIKeyGLVAUDGFNGKCSF-UHFFFAOYSA-N
MW152.18 g/mol
LogP1.02
Rot. Bonds

About 3,7-dihydropurine-6-thione

3,7-dihydropurine-6-thione (PubChem CID 667490) has the molecular formula C5H4N4S and a molecular weight of 152.18 g/mol. Its IUPAC name is 3,7-dihydropurine-6-thione.

Molecular Properties

Compound Name3,7-dihydropurine-6-thione
PubChem CID667490
Molecular FormulaC5H4N4S
Molecular Weight152.18 g/mol
Exact Mass152.02
IUPAC Name3,7-dihydropurine-6-thione
SMILESS=c1nc[nH]c2nc[nH]c12
InChIInChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
InChIKeyGLVAUDGFNGKCSF-UHFFFAOYSA-N
XLogP1.02
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.18
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,7-dihydropurine-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

Related Compounds

Thioguanine
CID 2723601
3-Methyladenine
CID 135398661
6-Mercaptopurine Monohydrate
CID 2724350
6-Thioxanthine
CID 1268107
3,9-Dihydro-1H-purine-2,6-dithione
CID 1268252
9-Ethyl-6-mercaptopurine
CID 3032484
1-Methylthioguanine
CID 3032391
9-(n-Butyl)-6-thioguanine
CID 3034500
1,9-Dihydro-9-(1-methylethyl)-6H-purine-6-thione
CID 3034512
9-(n-Butyl)-6-mercaptopurine
CID 3034171
2-Thiopurine
CID 3015569
6-Mercapto-9-methylpurine
CID 3034000

Frequently Asked Questions

What is the IUPAC name of 3,7-dihydropurine-6-thione?
The IUPAC name of 3,7-dihydropurine-6-thione (CID 667490) is 3,7-dihydropurine-6-thione.
What is the SMILES notation for 3,7-dihydropurine-6-thione?
The canonical SMILES for 3,7-dihydropurine-6-thione is S=c1nc[nH]c2nc[nH]c12.
What is the InChIKey of 3,7-dihydropurine-6-thione?
The InChIKey is GLVAUDGFNGKCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10).
What are the key properties of 3,7-dihydropurine-6-thione?
3,7-dihydropurine-6-thione has a molecular weight of 152.18 g/mol, XLogP of 1.02, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydropurine-6-thione is sourced from PubChem (CID 667490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).