2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline

C13H13BrN2S — CID 104797930

IUPAC2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline
SMILESCc1ccc(SCc2cncc(Br)c2)c(N)c1
InChIInChI=1S/C13H13BrN2S/c1-9-2-3-13(12(15)4-9)17-8-10-5-11(14)7-16-6-10/h2-7H,8,15H2,1H3
InChIKeyMAQFLBKSBFWGFO-UHFFFAOYSA-N
MW309.23 g/mol
LogP4.03
Rot. Bonds3

About 2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline

2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline (PubChem CID 104797930) has the molecular formula C13H13BrN2S and a molecular weight of 309.23 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline.

Molecular Properties

Compound Name2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline
PubChem CID104797930
Molecular FormulaC13H13BrN2S
Molecular Weight309.23 g/mol
Exact Mass308.00
IUPAC Name2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline
SMILESCc1ccc(SCc2cncc(Br)c2)c(N)c1
InChIInChI=1S/C13H13BrN2S/c1-9-2-3-13(12(15)4-9)17-8-10-5-11(14)7-16-6-10/h2-7H,8,15H2,1H3
InChIKeyMAQFLBKSBFWGFO-UHFFFAOYSA-N
XLogP4.03
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 54.03
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

3-bromo-5-[(2-methylphenyl)sulfanylmethyl]pyridine
CID 115590101
3-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methylaniline
CID 104798043
5-[(2-amino-4-methylphenyl)sulfanylmethyl]pyridin-2-amine
CID 112655209
3-bromo-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyridine
CID 104922705
4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline
CID 104797912
2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline
CID 43302719
5-methyl-2-(1,3-thiazol-5-ylmethylsulfanyl)aniline
CID 112640823
2-(5-bromo-3-pyridinyl)-1-(2,4-dimethylphenyl)ethanamine
CID 105036620
2-[(5-bromo-3-pyridinyl)methylsulfanyl]pyridin-3-amine
CID 104797919
4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline
CID 104798047
2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-methylaniline
CID 66154918
[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine
CID 113455924

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline?
The IUPAC name of 2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline (CID 104797930) is 2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline.
What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline?
The canonical SMILES for 2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline is Cc1ccc(SCc2cncc(Br)c2)c(N)c1.
What is the InChIKey of 2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline?
The InChIKey is MAQFLBKSBFWGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2S/c1-9-2-3-13(12(15)4-9)17-8-10-5-11(14)7-16-6-10/h2-7H,8,15H2,1H3.
What are the key properties of 2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline?
2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline has a molecular weight of 309.23 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline is sourced from PubChem (CID 104797930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).