3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline

C9H8FN3S2 — CID 60876932

IUPAC3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
SMILESCc1nnc(Sc2ccc(N)cc2F)s1
InChIInChI=1S/C9H8FN3S2/c1-5-12-13-9(14-5)15-8-3-2-6(11)4-7(8)10/h2-4H,11H2,1H3
InChIKeyFNNHELICMPSEKU-UHFFFAOYSA-N
MW241.32 g/mol
LogP2.72
Rot. Bonds2

About 3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline

3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline (PubChem CID 60876932) has the molecular formula C9H8FN3S2 and a molecular weight of 241.32 g/mol. Its IUPAC name is 3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
PubChem CID60876932
Molecular FormulaC9H8FN3S2
Molecular Weight241.32 g/mol
Exact Mass241.01
IUPAC Name3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
SMILESCc1nnc(Sc2ccc(N)cc2F)s1
InChIInChI=1S/C9H8FN3S2/c1-5-12-13-9(14-5)15-8-3-2-6(11)4-7(8)10/h2-4H,11H2,1H3
InChIKeyFNNHELICMPSEKU-UHFFFAOYSA-N
XLogP2.72
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 52.72
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-Methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 47003119
3-Fluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
CID 28972797
4-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline
CID 54935339
3-(Difluoromethyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 55229662
2-Fluoro-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 60875801
3-Fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 60876179
5-Fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 60876180
4-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)aniline
CID 60876558
4-Fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline
CID 60877509
3,5-Difluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 61015532
3,5-Difluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
CID 61015935

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
The IUPAC name of 3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline (CID 60876932) is 3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
The canonical SMILES for 3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline is Cc1nnc(Sc2ccc(N)cc2F)s1.
What is the InChIKey of 3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
The InChIKey is FNNHELICMPSEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3S2/c1-5-12-13-9(14-5)15-8-3-2-6(11)4-7(8)10/h2-4H,11H2,1H3.
What are the key properties of 3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline has a molecular weight of 241.32 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline is sourced from PubChem (CID 60876932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).