6-(4-cyclobutylphenyl)-5-fluoro-1H-pyrimidine-2-thione

C14H13FN2S — CID 106521756

IUPAC6-(4-cyclobutylphenyl)-5-fluoro-1H-pyrimidine-2-thione
SMILESFc1cnc(=S)[nH]c1-c1ccc(C2CCC2)cc1
InChIInChI=1S/C14H13FN2S/c15-12-8-16-14(18)17-13(12)11-6-4-10(5-7-11)9-2-1-3-9/h4-9H,1-3H2,(H,16,17,18)
InChIKeyIJTVHTWNFZHNPO-UHFFFAOYSA-N
MW260.34 g/mol
LogP4.21
Rot. Bonds2

About 6-(4-cyclobutylphenyl)-5-fluoro-1H-pyrimidine-2-thione

6-(4-cyclobutylphenyl)-5-fluoro-1H-pyrimidine-2-thione (PubChem CID 106521756) has the molecular formula C14H13FN2S and a molecular weight of 260.34 g/mol. Its IUPAC name is 6-(4-cyclobutylphenyl)-5-fluoro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(4-cyclobutylphenyl)-5-fluoro-1H-pyrimidine-2-thione
PubChem CID106521756
Molecular FormulaC14H13FN2S
Molecular Weight260.34 g/mol
Exact Mass260.08
IUPAC Name6-(4-cyclobutylphenyl)-5-fluoro-1H-pyrimidine-2-thione
SMILESFc1cnc(=S)[nH]c1-c1ccc(C2CCC2)cc1
InChIInChI=1S/C14H13FN2S/c15-12-8-16-14(18)17-13(12)11-6-4-10(5-7-11)9-2-1-3-9/h4-9H,1-3H2,(H,16,17,18)
InChIKeyIJTVHTWNFZHNPO-UHFFFAOYSA-N
XLogP4.21
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-cyclobutylphenyl)-5-fluoro-1H-pyrimidine-2-thione?
The IUPAC name of 6-(4-cyclobutylphenyl)-5-fluoro-1H-pyrimidine-2-thione (CID 106521756) is 6-(4-cyclobutylphenyl)-5-fluoro-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(4-cyclobutylphenyl)-5-fluoro-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(4-cyclobutylphenyl)-5-fluoro-1H-pyrimidine-2-thione is Fc1cnc(=S)[nH]c1-c1ccc(C2CCC2)cc1.
What is the InChIKey of 6-(4-cyclobutylphenyl)-5-fluoro-1H-pyrimidine-2-thione?
The InChIKey is IJTVHTWNFZHNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2S/c15-12-8-16-14(18)17-13(12)11-6-4-10(5-7-11)9-2-1-3-9/h4-9H,1-3H2,(H,16,17,18).
What are the key properties of 6-(4-cyclobutylphenyl)-5-fluoro-1H-pyrimidine-2-thione?
6-(4-cyclobutylphenyl)-5-fluoro-1H-pyrimidine-2-thione has a molecular weight of 260.34 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclobutylphenyl)-5-fluoro-1H-pyrimidine-2-thione is sourced from PubChem (CID 106521756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).