1-butyl-7H-purine-6-thione

C9H12N4S — CID 3481028

IUPAC1-butyl-7H-purine-6-thione
SMILESCCCCn1cnc2nc[nH]c2c1=S
InChIInChI=1S/C9H12N4S/c1-2-3-4-13-6-12-8-7(9(13)14)10-5-11-8/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyOTESKUTWWARLHY-UHFFFAOYSA-N
MW208.29 g/mol
LogP2.29
Rot. Bonds3

About 1-butyl-7H-purine-6-thione

1-butyl-7H-purine-6-thione (PubChem CID 3481028) has the molecular formula C9H12N4S and a molecular weight of 208.29 g/mol. Its IUPAC name is 1-butyl-7H-purine-6-thione.

Molecular Properties

Compound Name1-butyl-7H-purine-6-thione
PubChem CID3481028
Molecular FormulaC9H12N4S
Molecular Weight208.29 g/mol
Exact Mass208.08
IUPAC Name1-butyl-7H-purine-6-thione
SMILESCCCCn1cnc2nc[nH]c2c1=S
InChIInChI=1S/C9H12N4S/c1-2-3-4-13-6-12-8-7(9(13)14)10-5-11-8/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyOTESKUTWWARLHY-UHFFFAOYSA-N
XLogP2.29
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-butyl-7H-purine-6-thione?
The IUPAC name of 1-butyl-7H-purine-6-thione (CID 3481028) is 1-butyl-7H-purine-6-thione.
What is the SMILES notation for 1-butyl-7H-purine-6-thione?
The canonical SMILES for 1-butyl-7H-purine-6-thione is CCCCn1cnc2nc[nH]c2c1=S.
What is the InChIKey of 1-butyl-7H-purine-6-thione?
The InChIKey is OTESKUTWWARLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S/c1-2-3-4-13-6-12-8-7(9(13)14)10-5-11-8/h5-6H,2-4H2,1H3,(H,10,11).
What are the key properties of 1-butyl-7H-purine-6-thione?
1-butyl-7H-purine-6-thione has a molecular weight of 208.29 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7H-purine-6-thione is sourced from PubChem (CID 3481028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).