[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine

C13H13BrN2S — CID 113455924

IUPAC[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine
SMILESNCc1ccc(SCc2cncc(Br)c2)cc1
InChIInChI=1S/C13H13BrN2S/c14-12-5-11(7-16-8-12)9-17-13-3-1-10(6-15)2-4-13/h1-5,7-8H,6,9,15H2
InChIKeyTUXFPBSFDCATHU-UHFFFAOYSA-N
MW309.23 g/mol
LogP3.60
Rot. Bonds4

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

[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine (PubChem CID 113455924) has the molecular formula C13H13BrN2S and a molecular weight of 309.23 g/mol. Its IUPAC name is [4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine
PubChem CID113455924
Molecular FormulaC13H13BrN2S
Molecular Weight309.23 g/mol
Exact Mass308.00
IUPAC Name[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine
SMILESNCc1ccc(SCc2cncc(Br)c2)cc1
InChIInChI=1S/C13H13BrN2S/c14-12-5-11(7-16-8-12)9-17-13-3-1-10(6-15)2-4-13/h1-5,7-8H,6,9,15H2
InChIKeyTUXFPBSFDCATHU-UHFFFAOYSA-N
XLogP3.60
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline
CID 104797912
2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid
CID 113454056
3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine
CID 115609057
4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline
CID 104798047
5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 113454064
[4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine
CID 113384694
N-[[3-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine
CID 104811507
3-benzylsulfanyl-5-bromopyridine
CID 71076689
3-[(5-bromo-3-pyridinyl)methylsulfanyl]propan-1-amine
CID 104797995
2-[(5-bromo-3-pyridinyl)methylsulfanyl]-5-methylaniline
CID 104797930
2-[(5-bromo-3-pyridinyl)methylsulfanyl]pyridin-3-amine
CID 104797919
3-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methylaniline
CID 104798043

Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine?
The IUPAC name of [4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine (CID 113455924) is [4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine.
What is the SMILES notation for [4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine?
The canonical SMILES for [4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine is NCc1ccc(SCc2cncc(Br)c2)cc1.
What is the InChIKey of [4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine?
The InChIKey is TUXFPBSFDCATHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2S/c14-12-5-11(7-16-8-12)9-17-13-3-1-10(6-15)2-4-13/h1-5,7-8H,6,9,15H2.
What are the key properties of [4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine?
[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine has a molecular weight of 309.23 g/mol, XLogP of 3.60, 4 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]phenyl]methanamine is sourced from PubChem (CID 113455924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).