2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-5-fluoroaniline

C12H10BrFN2S — CID 64770211

IUPAC2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-5-fluoroaniline
SMILESNc1cc(F)ccc1CSc1ccc(Br)cn1
InChIInChI=1S/C12H10BrFN2S/c13-9-2-4-12(16-6-9)17-7-8-1-3-10(14)5-11(8)15/h1-6H,7,15H2
InChIKeyKUOQXXZTTNPAGO-UHFFFAOYSA-N
MW313.20 g/mol
LogP3.86
Rot. Bonds3

About 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-5-fluoroaniline

2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-5-fluoroaniline (PubChem CID 64770211) has the molecular formula C12H10BrFN2S and a molecular weight of 313.20 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-5-fluoroaniline
PubChem CID64770211
Molecular FormulaC12H10BrFN2S
Molecular Weight313.20 g/mol
Exact Mass311.97
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-5-fluoroaniline
SMILESNc1cc(F)ccc1CSc1ccc(Br)cn1
InChIInChI=1S/C12H10BrFN2S/c13-9-2-4-12(16-6-9)17-7-8-1-3-10(14)5-11(8)15/h1-6H,7,15H2
InChIKeyKUOQXXZTTNPAGO-UHFFFAOYSA-N
XLogP3.86
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-5-fluoroaniline 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

2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-4-chloroaniline
CID 79582688
6-[(2-chloro-5-fluorophenyl)methylsulfanyl]pyridin-3-amine
CID 102616314
2-[(5-bromo-2-pyridinyl)sulfanylmethyl]pyridin-4-amine
CID 79260174
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 60639194
5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline
CID 64767853
2-[(5-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 114671796
6-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyridin-3-amine
CID 54971788
2-[(4-tert-butylphenyl)sulfanylmethyl]-5-fluoroaniline
CID 64770015
2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline
CID 64770378
[2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-4-pyridinyl]hydrazine
CID 79260412
4-[(2-bromo-4-fluorophenyl)methylsulfanyl]pyridin-3-amine
CID 43300126
2-benzylsulfanyl-5-bromopyridine;5-bromo-2-chloropyridine
CID 160822537

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-5-fluoroaniline?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-5-fluoroaniline (CID 64770211) is 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-5-fluoroaniline.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-5-fluoroaniline?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-5-fluoroaniline is Nc1cc(F)ccc1CSc1ccc(Br)cn1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-5-fluoroaniline?
The InChIKey is KUOQXXZTTNPAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2S/c13-9-2-4-12(16-6-9)17-7-8-1-3-10(14)5-11(8)15/h1-6H,7,15H2.
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-5-fluoroaniline?
2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-5-fluoroaniline has a molecular weight of 313.20 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-5-fluoroaniline is sourced from PubChem (CID 64770211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).