4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline

C12H11BrN2S — CID 104797912

IUPAC4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2cncc(Br)c2)cc1
InChIInChI=1S/C12H11BrN2S/c13-10-5-9(6-15-7-10)8-16-12-3-1-11(14)2-4-12/h1-7H,8,14H2
InChIKeyMUFDVNOVHNVWID-UHFFFAOYSA-N
MW295.21 g/mol
LogP3.72
Rot. Bonds3

About 4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline

4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline (PubChem CID 104797912) has the molecular formula C12H11BrN2S and a molecular weight of 295.21 g/mol. Its IUPAC name is 4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline
PubChem CID104797912
Molecular FormulaC12H11BrN2S
Molecular Weight295.21 g/mol
Exact Mass293.98
IUPAC Name4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2cncc(Br)c2)cc1
InChIInChI=1S/C12H11BrN2S/c13-10-5-9(6-15-7-10)8-16-12-3-1-11(14)2-4-12/h1-7H,8,14H2
InChIKeyMUFDVNOVHNVWID-UHFFFAOYSA-N
XLogP3.72
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine
CID 113455924
4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline
CID 104798047
2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid
CID 113454056
3-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methylaniline
CID 104798043
3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine
CID 115609057
2-[(5-bromo-3-pyridinyl)methylsulfanyl]pyridin-3-amine
CID 104797919
2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline
CID 104797930
5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 113454064
3-benzylsulfanyl-5-bromopyridine
CID 71076689
5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 104797951
3-bromo-5-[(2-methylphenyl)sulfanylmethyl]pyridine
CID 115590101
3-bromo-5-(pyridin-2-ylsulfanylmethyl)pyridine
CID 115580538

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline?
The IUPAC name of 4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline (CID 104797912) is 4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline?
The canonical SMILES for 4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline is Nc1ccc(SCc2cncc(Br)c2)cc1.
What is the InChIKey of 4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline?
The InChIKey is MUFDVNOVHNVWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2S/c13-10-5-9(6-15-7-10)8-16-12-3-1-11(14)2-4-12/h1-7H,8,14H2.
What are the key properties of 4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline?
4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline has a molecular weight of 295.21 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline is sourced from PubChem (CID 104797912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).