3-fluoro-5-(1,3-thiazol-2-ylsulfanyl)aniline

C9H7FN2S2 — CID 61219875

IUPAC3-fluoro-5-(1,3-thiazol-2-ylsulfanyl)aniline
SMILESNc1cc(F)cc(Sc2nccs2)c1
InChIInChI=1S/C9H7FN2S2/c10-6-3-7(11)5-8(4-6)14-9-12-1-2-13-9/h1-5H,11H2
InChIKeyCPYCDMJWANBHOF-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.02
Rot. Bonds2

About 3-fluoro-5-(1,3-thiazol-2-ylsulfanyl)aniline

3-fluoro-5-(1,3-thiazol-2-ylsulfanyl)aniline (PubChem CID 61219875) has the molecular formula C9H7FN2S2 and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-fluoro-5-(1,3-thiazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name3-fluoro-5-(1,3-thiazol-2-ylsulfanyl)aniline
PubChem CID61219875
Molecular FormulaC9H7FN2S2
Molecular Weight226.30 g/mol
Exact Mass226.00
IUPAC Name3-fluoro-5-(1,3-thiazol-2-ylsulfanyl)aniline
SMILESNc1cc(F)cc(Sc2nccs2)c1
InChIInChI=1S/C9H7FN2S2/c10-6-3-7(11)5-8(4-6)14-9-12-1-2-13-9/h1-5H,11H2
InChIKeyCPYCDMJWANBHOF-UHFFFAOYSA-N
XLogP3.02
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(1,3-thiazol-2-ylsulfanyl)aniline?
The IUPAC name of 3-fluoro-5-(1,3-thiazol-2-ylsulfanyl)aniline (CID 61219875) is 3-fluoro-5-(1,3-thiazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 3-fluoro-5-(1,3-thiazol-2-ylsulfanyl)aniline?
The canonical SMILES for 3-fluoro-5-(1,3-thiazol-2-ylsulfanyl)aniline is Nc1cc(F)cc(Sc2nccs2)c1.
What is the InChIKey of 3-fluoro-5-(1,3-thiazol-2-ylsulfanyl)aniline?
The InChIKey is CPYCDMJWANBHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2S2/c10-6-3-7(11)5-8(4-6)14-9-12-1-2-13-9/h1-5H,11H2.
What are the key properties of 3-fluoro-5-(1,3-thiazol-2-ylsulfanyl)aniline?
3-fluoro-5-(1,3-thiazol-2-ylsulfanyl)aniline has a molecular weight of 226.30 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(1,3-thiazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 61219875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).