6-(3-fluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione

C13H13FN2S — CID 106515384

IUPAC6-(3-fluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)cc(-c2cccc(F)c2)[nH]1
InChIInChI=1S/C13H13FN2S/c1-8(2)13-15-11(7-12(17)16-13)9-4-3-5-10(14)6-9/h3-8H,1-2H3,(H,15,16,17)
InChIKeyHKEKQHYIRGQUJK-UHFFFAOYSA-N
MW248.33 g/mol
LogP4.07
Rot. Bonds2

About 6-(3-fluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione

6-(3-fluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106515384) has the molecular formula C13H13FN2S and a molecular weight of 248.33 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(3-fluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106515384
Molecular FormulaC13H13FN2S
Molecular Weight248.33 g/mol
Exact Mass248.08
IUPAC Name6-(3-fluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)cc(-c2cccc(F)c2)[nH]1
InChIInChI=1S/C13H13FN2S/c1-8(2)13-15-11(7-12(17)16-13)9-4-3-5-10(14)6-9/h3-8H,1-2H3,(H,15,16,17)
InChIKeyHKEKQHYIRGQUJK-UHFFFAOYSA-N
XLogP4.07
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 54.07
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-(3-fluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(3-fluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione (CID 106515384) is 6-(3-fluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(3-fluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(3-fluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1nc(=S)cc(-c2cccc(F)c2)[nH]1.
What is the InChIKey of 6-(3-fluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is HKEKQHYIRGQUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2S/c1-8(2)13-15-11(7-12(17)16-13)9-4-3-5-10(14)6-9/h3-8H,1-2H3,(H,15,16,17).
What are the key properties of 6-(3-fluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione?
6-(3-fluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 248.33 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106515384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).