2-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]ethanamine

C12H12FN3S — CID 113388787

IUPAC2-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]ethanamine
SMILESNCCc1cnc(Sc2cccc(F)c2)nc1
InChIInChI=1S/C12H12FN3S/c13-10-2-1-3-11(6-10)17-12-15-7-9(4-5-14)8-16-12/h1-3,6-8H,4-5,14H2
InChIKeyDFWXNSMNWSRDOE-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.27
Rot. Bonds4

About 2-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]ethanamine

2-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]ethanamine (PubChem CID 113388787) has the molecular formula C12H12FN3S and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]ethanamine.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]ethanamine
PubChem CID113388787
Molecular FormulaC12H12FN3S
Molecular Weight249.31 g/mol
Exact Mass249.07
IUPAC Name2-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]ethanamine
SMILESNCCc1cnc(Sc2cccc(F)c2)nc1
InChIInChI=1S/C12H12FN3S/c13-10-2-1-3-11(6-10)17-12-15-7-9(4-5-14)8-16-12/h1-3,6-8H,4-5,14H2
InChIKeyDFWXNSMNWSRDOE-UHFFFAOYSA-N
XLogP2.27
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]ethanamine?
The IUPAC name of 2-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]ethanamine (CID 113388787) is 2-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]ethanamine.
What is the SMILES notation for 2-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]ethanamine?
The canonical SMILES for 2-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]ethanamine is NCCc1cnc(Sc2cccc(F)c2)nc1.
What is the InChIKey of 2-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]ethanamine?
The InChIKey is DFWXNSMNWSRDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3S/c13-10-2-1-3-11(6-10)17-12-15-7-9(4-5-14)8-16-12/h1-3,6-8H,4-5,14H2.
What are the key properties of 2-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]ethanamine?
2-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]ethanamine has a molecular weight of 249.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]ethanamine is sourced from PubChem (CID 113388787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).