6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione

C12H12FN3S — CID 82457119

IUPAC6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione
SMILESFc1ccc(CCNc2cc(=S)nc[nH]2)cc1
InChIInChI=1S/C12H12FN3S/c13-10-3-1-9(2-4-10)5-6-14-11-7-12(17)16-8-15-11/h1-4,7-8H,5-6H2,(H2,14,15,16,17)
InChIKeyWYEQLILIFZZKCR-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.93
Rot. Bonds4

About 6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione

6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione (PubChem CID 82457119) has the molecular formula C12H12FN3S and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione
PubChem CID82457119
Molecular FormulaC12H12FN3S
Molecular Weight249.31 g/mol
Exact Mass249.07
IUPAC Name6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione
SMILESFc1ccc(CCNc2cc(=S)nc[nH]2)cc1
InChIInChI=1S/C12H12FN3S/c13-10-3-1-9(2-4-10)5-6-14-11-7-12(17)16-8-15-11/h1-4,7-8H,5-6H2,(H2,14,15,16,17)
InChIKeyWYEQLILIFZZKCR-UHFFFAOYSA-N
XLogP2.93
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione?
The IUPAC name of 6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione (CID 82457119) is 6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione is Fc1ccc(CCNc2cc(=S)nc[nH]2)cc1.
What is the InChIKey of 6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione?
The InChIKey is WYEQLILIFZZKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3S/c13-10-3-1-9(2-4-10)5-6-14-11-7-12(17)16-8-15-11/h1-4,7-8H,5-6H2,(H2,14,15,16,17).
What are the key properties of 6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione?
6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione has a molecular weight of 249.31 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).