1-(3-fluoro-2-pyrimidin-2-ylsulfanylphenyl)-N-methylethanamine

C13H14FN3S — CID 114058982

IUPAC1-(3-fluoro-2-pyrimidin-2-ylsulfanylphenyl)-N-methylethanamine
SMILESCNC(C)c1cccc(F)c1Sc1ncccn1
InChIInChI=1S/C13H14FN3S/c1-9(15-2)10-5-3-6-11(14)12(10)18-13-16-7-4-8-17-13/h3-9,15H,1-2H3
InChIKeyAOGSSUHIYUVNMH-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.05
Rot. Bonds4

About 1-(3-fluoro-2-pyrimidin-2-ylsulfanylphenyl)-N-methylethanamine

1-(3-fluoro-2-pyrimidin-2-ylsulfanylphenyl)-N-methylethanamine (PubChem CID 114058982) has the molecular formula C13H14FN3S and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-(3-fluoro-2-pyrimidin-2-ylsulfanylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(3-fluoro-2-pyrimidin-2-ylsulfanylphenyl)-N-methylethanamine
PubChem CID114058982
Molecular FormulaC13H14FN3S
Molecular Weight263.34 g/mol
Exact Mass263.09
IUPAC Name1-(3-fluoro-2-pyrimidin-2-ylsulfanylphenyl)-N-methylethanamine
SMILESCNC(C)c1cccc(F)c1Sc1ncccn1
InChIInChI=1S/C13H14FN3S/c1-9(15-2)10-5-3-6-11(14)12(10)18-13-16-7-4-8-17-13/h3-9,15H,1-2H3
InChIKeyAOGSSUHIYUVNMH-UHFFFAOYSA-N
XLogP3.05
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-pyrimidin-2-ylsulfanylphenyl)-N-methylethanamine?
The IUPAC name of 1-(3-fluoro-2-pyrimidin-2-ylsulfanylphenyl)-N-methylethanamine (CID 114058982) is 1-(3-fluoro-2-pyrimidin-2-ylsulfanylphenyl)-N-methylethanamine.
What is the SMILES notation for 1-(3-fluoro-2-pyrimidin-2-ylsulfanylphenyl)-N-methylethanamine?
The canonical SMILES for 1-(3-fluoro-2-pyrimidin-2-ylsulfanylphenyl)-N-methylethanamine is CNC(C)c1cccc(F)c1Sc1ncccn1.
What is the InChIKey of 1-(3-fluoro-2-pyrimidin-2-ylsulfanylphenyl)-N-methylethanamine?
The InChIKey is AOGSSUHIYUVNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3S/c1-9(15-2)10-5-3-6-11(14)12(10)18-13-16-7-4-8-17-13/h3-9,15H,1-2H3.
What are the key properties of 1-(3-fluoro-2-pyrimidin-2-ylsulfanylphenyl)-N-methylethanamine?
1-(3-fluoro-2-pyrimidin-2-ylsulfanylphenyl)-N-methylethanamine has a molecular weight of 263.34 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-pyrimidin-2-ylsulfanylphenyl)-N-methylethanamine is sourced from PubChem (CID 114058982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).