N-[(3,5-dibromo-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine

C12H12Br2N2S — CID 113393694

IUPACN-[(3,5-dibromo-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine
SMILESBrc1cnc(CNCCc2ccsc2)c(Br)c1
InChIInChI=1S/C12H12Br2N2S/c13-10-5-11(14)12(16-6-10)7-15-3-1-9-2-4-17-8-9/h2,4-6,8,15H,1,3,7H2
InChIKeyHIBZENPXHKPONX-UHFFFAOYSA-N
MW376.12 g/mol
LogP4.00
Rot. Bonds5

About N-[(3,5-dibromo-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine

N-[(3,5-dibromo-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine (PubChem CID 113393694) has the molecular formula C12H12Br2N2S and a molecular weight of 376.12 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine
PubChem CID113393694
Molecular FormulaC12H12Br2N2S
Molecular Weight376.12 g/mol
Exact Mass373.91
IUPAC NameN-[(3,5-dibromo-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine
SMILESBrc1cnc(CNCCc2ccsc2)c(Br)c1
InChIInChI=1S/C12H12Br2N2S/c13-10-5-11(14)12(16-6-10)7-15-3-1-9-2-4-17-8-9/h2,4-6,8,15H,1,3,7H2
InChIKeyHIBZENPXHKPONX-UHFFFAOYSA-N
XLogP4.00
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.12
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine?
The IUPAC name of N-[(3,5-dibromo-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine (CID 113393694) is N-[(3,5-dibromo-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine.
What is the SMILES notation for N-[(3,5-dibromo-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine?
The canonical SMILES for N-[(3,5-dibromo-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine is Brc1cnc(CNCCc2ccsc2)c(Br)c1.
What is the InChIKey of N-[(3,5-dibromo-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine?
The InChIKey is HIBZENPXHKPONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2N2S/c13-10-5-11(14)12(16-6-10)7-15-3-1-9-2-4-17-8-9/h2,4-6,8,15H,1,3,7H2.
What are the key properties of N-[(3,5-dibromo-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine?
N-[(3,5-dibromo-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine has a molecular weight of 376.12 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine is sourced from PubChem (CID 113393694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).