9-pentyl-3H-purine-6-thione

C10H14N4S — CID 3994337

IUPAC9-pentyl-3H-purine-6-thione
SMILESCCCCCn1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C10H14N4S/c1-2-3-4-5-14-7-13-8-9(14)11-6-12-10(8)15/h6-7H,2-5H2,1H3,(H,11,12,15)
InChIKeyKMGUUVNVRUWDQO-UHFFFAOYSA-N
MW222.32 g/mol
LogP2.68
Rot. Bonds4

About 9-pentyl-3H-purine-6-thione

9-pentyl-3H-purine-6-thione (PubChem CID 3994337) has the molecular formula C10H14N4S and a molecular weight of 222.32 g/mol. Its IUPAC name is 9-pentyl-3H-purine-6-thione.

Molecular Properties

Compound Name9-pentyl-3H-purine-6-thione
PubChem CID3994337
Molecular FormulaC10H14N4S
Molecular Weight222.32 g/mol
Exact Mass222.09
IUPAC Name9-pentyl-3H-purine-6-thione
SMILESCCCCCn1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C10H14N4S/c1-2-3-4-5-14-7-13-8-9(14)11-6-12-10(8)15/h6-7H,2-5H2,1H3,(H,11,12,15)
InChIKeyKMGUUVNVRUWDQO-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'}

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Related Compounds

9-(n-Butyl)-6-thioguanine
CID 3034500
1,9-Dihydro-9-(1-methylethyl)-6H-purine-6-thione
CID 3034512
9-Ethyl-6-mercaptopurine
CID 3032484
1-Methylthioguanine
CID 3032391
6-Mercapto-9-methylpurine
CID 3034000
Mls002667820
CID 4592159
1-Methyl-6-thiopurine
CID 3614737
9-Cyclopentyl-6-mercaptopurine
CID 3034494
9-(n-Butyl)-6-mercaptopurine
CID 3034171
6-Mercapto-9-(tetrahydro-2-furyl)purine
CID 3000792
7-Methyl-6-mercaptopurine
CID 3034139
6H-Purine-6-thione, 1,7-dihydro-2-amino-7-methyl-
CID 3038007

Frequently Asked Questions

What is the IUPAC name of 9-pentyl-3H-purine-6-thione?
The IUPAC name of 9-pentyl-3H-purine-6-thione (CID 3994337) is 9-pentyl-3H-purine-6-thione.
What is the SMILES notation for 9-pentyl-3H-purine-6-thione?
The canonical SMILES for 9-pentyl-3H-purine-6-thione is CCCCCn1cnc2c(=S)nc[nH]c21.
What is the InChIKey of 9-pentyl-3H-purine-6-thione?
The InChIKey is KMGUUVNVRUWDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4S/c1-2-3-4-5-14-7-13-8-9(14)11-6-12-10(8)15/h6-7H,2-5H2,1H3,(H,11,12,15).
What are the key properties of 9-pentyl-3H-purine-6-thione?
9-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 9-pentyl-3H-purine-6-thione is sourced from PubChem (CID 3994337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).