2-[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine

C12H12BrN3S — CID 80644250

IUPAC2-[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine
SMILESNCCc1ccc(Sc2ccc(Br)cn2)nc1
InChIInChI=1S/C12H12BrN3S/c13-10-2-4-12(16-8-10)17-11-3-1-9(5-6-14)7-15-11/h1-4,7-8H,5-6,14H2
InChIKeyLKVIEEOXFYRDOK-UHFFFAOYSA-N
MW310.22 g/mol
LogP2.89
Rot. Bonds4

About 2-[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine

2-[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine (PubChem CID 80644250) has the molecular formula C12H12BrN3S and a molecular weight of 310.22 g/mol. Its IUPAC name is 2-[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine.

Molecular Properties

Compound Name2-[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine
PubChem CID80644250
Molecular FormulaC12H12BrN3S
Molecular Weight310.22 g/mol
Exact Mass308.99
IUPAC Name2-[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine
SMILESNCCc1ccc(Sc2ccc(Br)cn2)nc1
InChIInChI=1S/C12H12BrN3S/c13-10-2-4-12(16-8-10)17-11-3-1-9(5-6-14)7-15-11/h1-4,7-8H,5-6,14H2
InChIKeyLKVIEEOXFYRDOK-UHFFFAOYSA-N
XLogP2.89
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine?
The IUPAC name of 2-[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine (CID 80644250) is 2-[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine.
What is the SMILES notation for 2-[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine?
The canonical SMILES for 2-[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine is NCCc1ccc(Sc2ccc(Br)cn2)nc1.
What is the InChIKey of 2-[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine?
The InChIKey is LKVIEEOXFYRDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3S/c13-10-2-4-12(16-8-10)17-11-3-1-9(5-6-14)7-15-11/h1-4,7-8H,5-6,14H2.
What are the key properties of 2-[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine?
2-[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine has a molecular weight of 310.22 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine is sourced from PubChem (CID 80644250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).