3,6,7,9-tetrahydropurine-8-thione

C5H6N4S — CID 54495717

IUPAC3,6,7,9-tetrahydropurine-8-thione
SMILESS=c1[nH]c2c([nH]1)NC=NC2
InChIInChI=1S/C5H6N4S/c10-5-8-3-1-6-2-7-4(3)9-5/h2H,1H2,(H,6,7)(H2,8,9,10)
InChIKeyXYYBMIOTHOBIGT-UHFFFAOYSA-N
MW154.20 g/mol
LogP1.03
Rot. Bonds

About 3,6,7,9-tetrahydropurine-8-thione

3,6,7,9-tetrahydropurine-8-thione (PubChem CID 54495717) has the molecular formula C5H6N4S and a molecular weight of 154.20 g/mol. Its IUPAC name is 3,6,7,9-tetrahydropurine-8-thione.

Molecular Properties

Compound Name3,6,7,9-tetrahydropurine-8-thione
PubChem CID54495717
Molecular FormulaC5H6N4S
Molecular Weight154.20 g/mol
Exact Mass154.03
IUPAC Name3,6,7,9-tetrahydropurine-8-thione
SMILESS=c1[nH]c2c([nH]1)NC=NC2
InChIInChI=1S/C5H6N4S/c10-5-8-3-1-6-2-7-4(3)9-5/h2H,1H2,(H,6,7)(H2,8,9,10)
InChIKeyXYYBMIOTHOBIGT-UHFFFAOYSA-N
XLogP1.03
TPSA55.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.20
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,8-Dimercaptopurine
CID 3808905
6-Tetrahydro-6-amino purine
CID 153966157
3,7,8,9-Tetrahydropurine-6-thione
CID 24867573
6-Amino-1,3,4,7-tetrahydropurine-2-thione
CID 56607768
6,7,8,9-tetrahydro-3H-purine
CID 57306527
6,7,8,9-tetrahydro-3H-purin-6-amine
CID 89493556
3,6,7,9-Tetrahydropurine-8-thione;hydrate
CID 89999639
2,3,4,7-tetrahydro-1H-purine-6-thiol
CID 90120156
6-(Ethylamino)-1,7,8,9-tetrahydropurine-2-thione
CID 136186401
2-Amino-8-methyl-3,7,8,9-tetrahydropurine-6-thione
CID 143435481
6-Methyl-1,3,4,7-tetrahydropurine-2-thione
CID 177696478

Frequently Asked Questions

What is the IUPAC name of 3,6,7,9-tetrahydropurine-8-thione?
The IUPAC name of 3,6,7,9-tetrahydropurine-8-thione (CID 54495717) is 3,6,7,9-tetrahydropurine-8-thione.
What is the SMILES notation for 3,6,7,9-tetrahydropurine-8-thione?
The canonical SMILES for 3,6,7,9-tetrahydropurine-8-thione is S=c1[nH]c2c([nH]1)NC=NC2.
What is the InChIKey of 3,6,7,9-tetrahydropurine-8-thione?
The InChIKey is XYYBMIOTHOBIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4S/c10-5-8-3-1-6-2-7-4(3)9-5/h2H,1H2,(H,6,7)(H2,8,9,10).
What are the key properties of 3,6,7,9-tetrahydropurine-8-thione?
3,6,7,9-tetrahydropurine-8-thione has a molecular weight of 154.20 g/mol, XLogP of 1.03, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7,9-tetrahydropurine-8-thione is sourced from PubChem (CID 54495717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).