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

C9H8FN3S2 — CID 107349773

IUPAC2-fluoro-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline
SMILESNc1cccc(CSc2nncs2)c1F
InChIInChI=1S/C9H8FN3S2/c10-8-6(2-1-3-7(8)11)4-14-9-13-12-5-15-9/h1-3,5H,4,11H2
InChIKeyYAPJPOCKJDVOKZ-UHFFFAOYSA-N
MW241.32 g/mol
LogP2.55
Rot. Bonds3

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

2-fluoro-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline (PubChem CID 107349773) has the molecular formula C9H8FN3S2 and a molecular weight of 241.32 g/mol. Its IUPAC name is 2-fluoro-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name2-fluoro-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline
PubChem CID107349773
Molecular FormulaC9H8FN3S2
Molecular Weight241.32 g/mol
Exact Mass241.01
IUPAC Name2-fluoro-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline
SMILESNc1cccc(CSc2nncs2)c1F
InChIInChI=1S/C9H8FN3S2/c10-8-6(2-1-3-7(8)11)4-14-9-13-12-5-15-9/h1-3,5H,4,11H2
InChIKeyYAPJPOCKJDVOKZ-UHFFFAOYSA-N
XLogP2.55
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 52.55
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

2-fluoro-3-(phenylsulfanylmethyl)aniline
CID 107349748
2-fluoro-3-(pyridin-4-ylsulfanylmethyl)aniline
CID 107349838
2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 107349767
6-(1,3,4-thiadiazol-2-ylsulfanylmethyl)pyridin-2-amine
CID 79238970
2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 60593823
2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 47096414
3-[(4-chlorophenyl)sulfanylmethyl]-2-fluoroaniline
CID 107349747
3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63099626
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline
CID 107349771
2-fluoro-6-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
CID 60789217
2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 79680018
2-fluoro-3-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748794

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline?
The IUPAC name of 2-fluoro-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline (CID 107349773) is 2-fluoro-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline.
What is the SMILES notation for 2-fluoro-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline?
The canonical SMILES for 2-fluoro-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline is Nc1cccc(CSc2nncs2)c1F.
What is the InChIKey of 2-fluoro-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline?
The InChIKey is YAPJPOCKJDVOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3S2/c10-8-6(2-1-3-7(8)11)4-14-9-13-12-5-15-9/h1-3,5H,4,11H2.
What are the key properties of 2-fluoro-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline?
2-fluoro-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline has a molecular weight of 241.32 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline is sourced from PubChem (CID 107349773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).