3-fluoro-4-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline

C13H10FN3OS2 — CID 43303464

IUPAC3-fluoro-4-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2noc(-c3cccs3)n2)c(F)c1
InChIInChI=1S/C13H10FN3OS2/c14-9-6-8(15)3-4-10(9)20-7-12-16-13(18-17-12)11-2-1-5-19-11/h1-6H,7,15H2
InChIKeyMBAHKJWNGCIYFW-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.81
Rot. Bonds4

About 3-fluoro-4-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline

3-fluoro-4-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline (PubChem CID 43303464) has the molecular formula C13H10FN3OS2 and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-fluoro-4-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
PubChem CID43303464
Molecular FormulaC13H10FN3OS2
Molecular Weight307.38 g/mol
Exact Mass307.02
IUPAC Name3-fluoro-4-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2noc(-c3cccs3)n2)c(F)c1
InChIInChI=1S/C13H10FN3OS2/c14-9-6-8(15)3-4-10(9)20-7-12-16-13(18-17-12)11-2-1-5-19-11/h1-6H,7,15H2
InChIKeyMBAHKJWNGCIYFW-UHFFFAOYSA-N
XLogP3.81
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 3-fluoro-4-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline (CID 43303464) is 3-fluoro-4-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-fluoro-4-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline is Nc1ccc(SCc2noc(-c3cccs3)n2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
The InChIKey is MBAHKJWNGCIYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3OS2/c14-9-6-8(15)3-4-10(9)20-7-12-16-13(18-17-12)11-2-1-5-19-11/h1-6H,7,15H2.
What are the key properties of 3-fluoro-4-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline?
3-fluoro-4-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline has a molecular weight of 307.38 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43303464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).