5-fluoro-2-(1-methylimidazol-2-yl)sulfanyl-4-propoxyaniline

C13H16FN3OS — CID 63594235

IUPAC5-fluoro-2-(1-methylimidazol-2-yl)sulfanyl-4-propoxyaniline
SMILESCCCOc1cc(Sc2nccn2C)c(N)cc1F
InChIInChI=1S/C13H16FN3OS/c1-3-6-18-11-8-12(10(15)7-9(11)14)19-13-16-4-5-17(13)2/h4-5,7-8H,3,6,15H2,1-2H3
InChIKeyZLYHGWSGDDERFS-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.08
Rot. Bonds5

About 5-fluoro-2-(1-methylimidazol-2-yl)sulfanyl-4-propoxyaniline

5-fluoro-2-(1-methylimidazol-2-yl)sulfanyl-4-propoxyaniline (PubChem CID 63594235) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-fluoro-2-(1-methylimidazol-2-yl)sulfanyl-4-propoxyaniline.

Molecular Properties

Compound Name5-fluoro-2-(1-methylimidazol-2-yl)sulfanyl-4-propoxyaniline
PubChem CID63594235
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name5-fluoro-2-(1-methylimidazol-2-yl)sulfanyl-4-propoxyaniline
SMILESCCCOc1cc(Sc2nccn2C)c(N)cc1F
InChIInChI=1S/C13H16FN3OS/c1-3-6-18-11-8-12(10(15)7-9(11)14)19-13-16-4-5-17(13)2/h4-5,7-8H,3,6,15H2,1-2H3
InChIKeyZLYHGWSGDDERFS-UHFFFAOYSA-N
XLogP3.08
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1-methylimidazol-2-yl)sulfanyl-4-propoxyaniline?
The IUPAC name of 5-fluoro-2-(1-methylimidazol-2-yl)sulfanyl-4-propoxyaniline (CID 63594235) is 5-fluoro-2-(1-methylimidazol-2-yl)sulfanyl-4-propoxyaniline.
What is the SMILES notation for 5-fluoro-2-(1-methylimidazol-2-yl)sulfanyl-4-propoxyaniline?
The canonical SMILES for 5-fluoro-2-(1-methylimidazol-2-yl)sulfanyl-4-propoxyaniline is CCCOc1cc(Sc2nccn2C)c(N)cc1F.
What is the InChIKey of 5-fluoro-2-(1-methylimidazol-2-yl)sulfanyl-4-propoxyaniline?
The InChIKey is ZLYHGWSGDDERFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-3-6-18-11-8-12(10(15)7-9(11)14)19-13-16-4-5-17(13)2/h4-5,7-8H,3,6,15H2,1-2H3.
What are the key properties of 5-fluoro-2-(1-methylimidazol-2-yl)sulfanyl-4-propoxyaniline?
5-fluoro-2-(1-methylimidazol-2-yl)sulfanyl-4-propoxyaniline has a molecular weight of 281.36 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1-methylimidazol-2-yl)sulfanyl-4-propoxyaniline is sourced from PubChem (CID 63594235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).