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

C9H7BrFN3S2 — CID 116736865

IUPAC4-bromo-5-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline
SMILESCc1nsc(Sc2cc(Br)c(F)cc2N)n1
InChIInChI=1S/C9H7BrFN3S2/c1-4-13-9(16-14-4)15-8-2-5(10)6(11)3-7(8)12/h2-3H,12H2,1H3
InChIKeyUWWSCBNUDRRRJD-UHFFFAOYSA-N
MW320.21 g/mol
LogP3.48
Rot. Bonds2

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

4-bromo-5-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline (PubChem CID 116736865) has the molecular formula C9H7BrFN3S2 and a molecular weight of 320.21 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline
PubChem CID116736865
Molecular FormulaC9H7BrFN3S2
Molecular Weight320.21 g/mol
Exact Mass318.92
IUPAC Name4-bromo-5-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline
SMILESCc1nsc(Sc2cc(Br)c(F)cc2N)n1
InChIInChI=1S/C9H7BrFN3S2/c1-4-13-9(16-14-4)15-8-2-5(10)6(11)3-7(8)12/h2-3H,12H2,1H3
InChIKeyUWWSCBNUDRRRJD-UHFFFAOYSA-N
XLogP3.48
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzenesulfonamide
CID 82898337
4-bromo-5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921569
5-bromo-4-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]aniline
CID 103483695
4-bromo-2-ethylsulfanyl-5-fluoroaniline
CID 116736796
4-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzonitrile
CID 114905045
4-bromo-5-fluoro-2-(1H-imidazol-2-ylsulfanyl)aniline
CID 107779438
3,5-dichloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline
CID 106891371
4-bromo-2,5-difluoroaniline
CID 2773285
1-[3-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]ethanamine
CID 114059039
[3-fluoro-5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methanamine
CID 102818800
3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline
CID 80895166
5-[(3-bromo-4-methyl-2-pyridinyl)sulfanyl]-3-methyl-1,2,4-thiadiazole
CID 106878344

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline?
The IUPAC name of 4-bromo-5-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline (CID 116736865) is 4-bromo-5-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline.
What is the SMILES notation for 4-bromo-5-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline?
The canonical SMILES for 4-bromo-5-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline is Cc1nsc(Sc2cc(Br)c(F)cc2N)n1.
What is the InChIKey of 4-bromo-5-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline?
The InChIKey is UWWSCBNUDRRRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFN3S2/c1-4-13-9(16-14-4)15-8-2-5(10)6(11)3-7(8)12/h2-3H,12H2,1H3.
What are the key properties of 4-bromo-5-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline?
4-bromo-5-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline has a molecular weight of 320.21 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline is sourced from PubChem (CID 116736865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).