3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline

C14H15BrN2S — CID 144838367

IUPAC3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline
SMILESCNc1cccc(Br)c1SCc1ccc(C)cn1
InChIInChI=1S/C14H15BrN2S/c1-10-6-7-11(17-8-10)9-18-14-12(15)4-3-5-13(14)16-2/h3-8,16H,9H2,1-2H3
InChIKeyYKCXJNREPQBELA-UHFFFAOYSA-N
MW323.26 g/mol
LogP4.49
Rot. Bonds4

About 3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline

3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline (PubChem CID 144838367) has the molecular formula C14H15BrN2S and a molecular weight of 323.26 g/mol. Its IUPAC name is 3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline
PubChem CID144838367
Molecular FormulaC14H15BrN2S
Molecular Weight323.26 g/mol
Exact Mass322.01
IUPAC Name3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline
SMILESCNc1cccc(Br)c1SCc1ccc(C)cn1
InChIInChI=1S/C14H15BrN2S/c1-10-6-7-11(17-8-10)9-18-14-12(15)4-3-5-13(14)16-2/h3-8,16H,9H2,1-2H3
InChIKeyYKCXJNREPQBELA-UHFFFAOYSA-N
XLogP4.49
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline?
The IUPAC name of 3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline (CID 144838367) is 3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline?
The canonical SMILES for 3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline is CNc1cccc(Br)c1SCc1ccc(C)cn1.
What is the InChIKey of 3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline?
The InChIKey is YKCXJNREPQBELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2S/c1-10-6-7-11(17-8-10)9-18-14-12(15)4-3-5-13(14)16-2/h3-8,16H,9H2,1-2H3.
What are the key properties of 3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline?
3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline has a molecular weight of 323.26 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methyl-2-[(5-methyl-2-pyridinyl)methylsulfanyl]aniline is sourced from PubChem (CID 144838367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).