3,9-dihydropurin-9-ium-6-thione

C5H5N4S+ — CID 168758057

IUPAC3,9-dihydropurin-9-ium-6-thione
SMILESS=c1nc[nH]c2c1N=C[NH2+]2
InChIInChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/p+1
InChIKeyGLVAUDGFNGKCSF-UHFFFAOYSA-O
MW153.19 g/mol
LogP0.01
Rot. Bonds

About 3,9-dihydropurin-9-ium-6-thione

3,9-dihydropurin-9-ium-6-thione (PubChem CID 168758057) has the molecular formula C5H5N4S+ and a molecular weight of 153.19 g/mol. Its IUPAC name is 3,9-dihydropurin-9-ium-6-thione.

Molecular Properties

Compound Name3,9-dihydropurin-9-ium-6-thione
PubChem CID168758057
Molecular FormulaC5H5N4S+
Molecular Weight153.19 g/mol
Exact Mass153.02
IUPAC Name3,9-dihydropurin-9-ium-6-thione
SMILESS=c1nc[nH]c2c1N=C[NH2+]2
InChIInChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/p+1
InChIKeyGLVAUDGFNGKCSF-UHFFFAOYSA-O
XLogP0.01
TPSA57.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.19
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3,9-dihydropurin-9-ium-6-thione?
The IUPAC name of 3,9-dihydropurin-9-ium-6-thione (CID 168758057) is 3,9-dihydropurin-9-ium-6-thione.
What is the SMILES notation for 3,9-dihydropurin-9-ium-6-thione?
The canonical SMILES for 3,9-dihydropurin-9-ium-6-thione is S=c1nc[nH]c2c1N=C[NH2+]2.
What is the InChIKey of 3,9-dihydropurin-9-ium-6-thione?
The InChIKey is GLVAUDGFNGKCSF-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 3,9-dihydropurin-9-ium-6-thione?
3,9-dihydropurin-9-ium-6-thione has a molecular weight of 153.19 g/mol, XLogP of 0.01, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dihydropurin-9-ium-6-thione is sourced from PubChem (CID 168758057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).