3-fluoro-5-(1,3,4-thiadiazol-2-ylsulfanyl)aniline

C8H6FN3S2 — CID 60875576

IUPAC3-fluoro-5-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
SMILESNc1cc(F)cc(Sc2nncs2)c1
InChIInChI=1S/C8H6FN3S2/c9-5-1-6(10)3-7(2-5)14-8-12-11-4-13-8/h1-4H,10H2
InChIKeyMNLVYKQBNGBERY-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.41
Rot. Bonds2

About 3-fluoro-5-(1,3,4-thiadiazol-2-ylsulfanyl)aniline

3-fluoro-5-(1,3,4-thiadiazol-2-ylsulfanyl)aniline (PubChem CID 60875576) has the molecular formula C8H6FN3S2 and a molecular weight of 227.29 g/mol. Its IUPAC name is 3-fluoro-5-(1,3,4-thiadiazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name3-fluoro-5-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
PubChem CID60875576
Molecular FormulaC8H6FN3S2
Molecular Weight227.29 g/mol
Exact Mass227.00
IUPAC Name3-fluoro-5-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
SMILESNc1cc(F)cc(Sc2nncs2)c1
InChIInChI=1S/C8H6FN3S2/c9-5-1-6(10)3-7(2-5)14-8-12-11-4-13-8/h1-4H,10H2
InChIKeyMNLVYKQBNGBERY-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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Related Compounds

4-(1,3,4-Thiadiazol-2-ylsulfanyl)aniline
CID 23171177
2-(1,3,4-Thiadiazol-2-ylsulfanyl)aniline
CID 28401689
5-Fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
CID 28412394
3-Fluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
CID 28972797
2-Fluoro-6-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
CID 60789217
3-Fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 60876179
3,5-Difluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
CID 61015935
4-Fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
CID 62377156
3,4-Difluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
CID 62532007
4-Fluoro-5-iodo-2-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
CID 66099779
3-[(5-Chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5-fluoroaniline
CID 80606846
2-(3-Fluoro-5-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 80747907

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
The IUPAC name of 3-fluoro-5-(1,3,4-thiadiazol-2-ylsulfanyl)aniline (CID 60875576) is 3-fluoro-5-(1,3,4-thiadiazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 3-fluoro-5-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
The canonical SMILES for 3-fluoro-5-(1,3,4-thiadiazol-2-ylsulfanyl)aniline is Nc1cc(F)cc(Sc2nncs2)c1.
What is the InChIKey of 3-fluoro-5-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
The InChIKey is MNLVYKQBNGBERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN3S2/c9-5-1-6(10)3-7(2-5)14-8-12-11-4-13-8/h1-4H,10H2.
What are the key properties of 3-fluoro-5-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
3-fluoro-5-(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 3-fluoro-5-(1,3,4-thiadiazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 60875576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).