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

C9H8FN3S3 — CID 115382797

IUPAC3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
SMILESCSc1nnc(Sc2cc(N)cc(F)c2)s1
InChIInChI=1S/C9H8FN3S3/c1-14-8-12-13-9(16-8)15-7-3-5(10)2-6(11)4-7/h2-4H,11H2,1H3
InChIKeyWKNWDGXUDVRINO-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.13
Rot. Bonds3

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

3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline (PubChem CID 115382797) has the molecular formula C9H8FN3S3 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
PubChem CID115382797
Molecular FormulaC9H8FN3S3
Molecular Weight273.38 g/mol
Exact Mass272.99
IUPAC Name3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
SMILESCSc1nnc(Sc2cc(N)cc(F)c2)s1
InChIInChI=1S/C9H8FN3S3/c1-14-8-12-13-9(16-8)15-7-3-5(10)2-6(11)4-7/h2-4H,11H2,1H3
InChIKeyWKNWDGXUDVRINO-UHFFFAOYSA-N
XLogP3.13
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
5-Fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
CID 28412394
3-Fluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
CID 28972797
3-Fluoro-5-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
CID 60875576
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
3-Fluoro-5-thiophen-2-ylsulfanylaniline
CID 60876339
3-Fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 60876932
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
4-Fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 62376654
4-Fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
CID 62377156

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
The IUPAC name of 3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline (CID 115382797) is 3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline.
What is the SMILES notation for 3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
The canonical SMILES for 3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline is CSc1nnc(Sc2cc(N)cc(F)c2)s1.
What is the InChIKey of 3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
The InChIKey is WKNWDGXUDVRINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3S3/c1-14-8-12-13-9(16-8)15-7-3-5(10)2-6(11)4-7/h2-4H,11H2,1H3.
What are the key properties of 3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline has a molecular weight of 273.38 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline is sourced from PubChem (CID 115382797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).