6-(3-fluoroanilino)-9-(oxolan-2-yl)-1H-purine-2-thione

C15H14FN5OS — CID 146574614

IUPAC6-(3-fluoroanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
SMILESFc1cccc(Nc2[nH]c(=S)nc3c2ncn3C2CCCO2)c1
InChIInChI=1S/C15H14FN5OS/c16-9-3-1-4-10(7-9)18-13-12-14(20-15(23)19-13)21(8-17-12)11-5-2-6-22-11/h1,3-4,7-8,11H,2,5-6H2,(H2,18,19,20,23)
InChIKeyZDQUMCMFPJHORW-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.68
Rot. Bonds3

About 6-(3-fluoroanilino)-9-(oxolan-2-yl)-1H-purine-2-thione

6-(3-fluoroanilino)-9-(oxolan-2-yl)-1H-purine-2-thione (PubChem CID 146574614) has the molecular formula C15H14FN5OS and a molecular weight of 331.38 g/mol. Its IUPAC name is 6-(3-fluoroanilino)-9-(oxolan-2-yl)-1H-purine-2-thione.

Molecular Properties

Compound Name6-(3-fluoroanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
PubChem CID146574614
Molecular FormulaC15H14FN5OS
Molecular Weight331.38 g/mol
Exact Mass331.09
IUPAC Name6-(3-fluoroanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
SMILESFc1cccc(Nc2[nH]c(=S)nc3c2ncn3C2CCCO2)c1
InChIInChI=1S/C15H14FN5OS/c16-9-3-1-4-10(7-9)18-13-12-14(20-15(23)19-13)21(8-17-12)11-5-2-6-22-11/h1,3-4,7-8,11H,2,5-6H2,(H2,18,19,20,23)
InChIKeyZDQUMCMFPJHORW-UHFFFAOYSA-N
XLogP3.68
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-(3-fluoroanilino)-9-(oxolan-2-yl)-1H-purine-2-thione?
The IUPAC name of 6-(3-fluoroanilino)-9-(oxolan-2-yl)-1H-purine-2-thione (CID 146574614) is 6-(3-fluoroanilino)-9-(oxolan-2-yl)-1H-purine-2-thione.
What is the SMILES notation for 6-(3-fluoroanilino)-9-(oxolan-2-yl)-1H-purine-2-thione?
The canonical SMILES for 6-(3-fluoroanilino)-9-(oxolan-2-yl)-1H-purine-2-thione is Fc1cccc(Nc2[nH]c(=S)nc3c2ncn3C2CCCO2)c1.
What is the InChIKey of 6-(3-fluoroanilino)-9-(oxolan-2-yl)-1H-purine-2-thione?
The InChIKey is ZDQUMCMFPJHORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5OS/c16-9-3-1-4-10(7-9)18-13-12-14(20-15(23)19-13)21(8-17-12)11-5-2-6-22-11/h1,3-4,7-8,11H,2,5-6H2,(H2,18,19,20,23).
What are the key properties of 6-(3-fluoroanilino)-9-(oxolan-2-yl)-1H-purine-2-thione?
6-(3-fluoroanilino)-9-(oxolan-2-yl)-1H-purine-2-thione has a molecular weight of 331.38 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoroanilino)-9-(oxolan-2-yl)-1H-purine-2-thione is sourced from PubChem (CID 146574614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).