3-fluoro-4-pyrimidin-2-ylsulfanylaniline

C10H8FN3S — CID 28972800

IUPAC3-fluoro-4-pyrimidin-2-ylsulfanylaniline
SMILESNc1ccc(Sc2ncccn2)c(F)c1
InChIInChI=1S/C10H8FN3S/c11-8-6-7(12)2-3-9(8)15-10-13-4-1-5-14-10/h1-6H,12H2
InChIKeyMRHIMGGXAJHOPN-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.35
Rot. Bonds2

About 3-fluoro-4-pyrimidin-2-ylsulfanylaniline

3-fluoro-4-pyrimidin-2-ylsulfanylaniline (PubChem CID 28972800) has the molecular formula C10H8FN3S and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-fluoro-4-pyrimidin-2-ylsulfanylaniline.

Molecular Properties

Compound Name3-fluoro-4-pyrimidin-2-ylsulfanylaniline
PubChem CID28972800
Molecular FormulaC10H8FN3S
Molecular Weight221.26 g/mol
Exact Mass221.04
IUPAC Name3-fluoro-4-pyrimidin-2-ylsulfanylaniline
SMILESNc1ccc(Sc2ncccn2)c(F)c1
InChIInChI=1S/C10H8FN3S/c11-8-6-7(12)2-3-9(8)15-10-13-4-1-5-14-10/h1-6H,12H2
InChIKeyMRHIMGGXAJHOPN-UHFFFAOYSA-N
XLogP2.35
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-pyrimidin-2-ylsulfanylaniline?
The IUPAC name of 3-fluoro-4-pyrimidin-2-ylsulfanylaniline (CID 28972800) is 3-fluoro-4-pyrimidin-2-ylsulfanylaniline.
What is the SMILES notation for 3-fluoro-4-pyrimidin-2-ylsulfanylaniline?
The canonical SMILES for 3-fluoro-4-pyrimidin-2-ylsulfanylaniline is Nc1ccc(Sc2ncccn2)c(F)c1.
What is the InChIKey of 3-fluoro-4-pyrimidin-2-ylsulfanylaniline?
The InChIKey is MRHIMGGXAJHOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3S/c11-8-6-7(12)2-3-9(8)15-10-13-4-1-5-14-10/h1-6H,12H2.
What are the key properties of 3-fluoro-4-pyrimidin-2-ylsulfanylaniline?
3-fluoro-4-pyrimidin-2-ylsulfanylaniline has a molecular weight of 221.26 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-pyrimidin-2-ylsulfanylaniline is sourced from PubChem (CID 28972800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).