4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)aniline

C8H6FN3S2 — CID 62377156

IUPAC4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
SMILESNc1ccc(F)cc1Sc1nncs1
InChIInChI=1S/C8H6FN3S2/c9-5-1-2-6(10)7(3-5)14-8-12-11-4-13-8/h1-4H,10H2
InChIKeyNXJVAQHAGVGZJW-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.41
Rot. Bonds2

About 4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)aniline

4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)aniline (PubChem CID 62377156) has the molecular formula C8H6FN3S2 and a molecular weight of 227.29 g/mol. Its IUPAC name is 4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
PubChem CID62377156
Molecular FormulaC8H6FN3S2
Molecular Weight227.29 g/mol
Exact Mass227.00
IUPAC Name4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
SMILESNc1ccc(F)cc1Sc1nncs1
InChIInChI=1S/C8H6FN3S2/c9-5-1-2-6(10)7(3-5)14-8-12-11-4-13-8/h1-4H,10H2
InChIKeyNXJVAQHAGVGZJW-UHFFFAOYSA-N
XLogP2.41
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.41
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 4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
The IUPAC name of 4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)aniline (CID 62377156) is 4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
The canonical SMILES for 4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)aniline is Nc1ccc(F)cc1Sc1nncs1.
What is the InChIKey of 4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
The InChIKey is NXJVAQHAGVGZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN3S2/c9-5-1-2-6(10)7(3-5)14-8-12-11-4-13-8/h1-4H,10H2.
What are the key properties of 4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)aniline has a molecular weight of 227.29 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 62377156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).