(3-bromo-4-pyridin-4-ylsulfanylphenyl)methanamine

C12H11BrN2S — CID 82809728

IUPAC(3-bromo-4-pyridin-4-ylsulfanylphenyl)methanamine
SMILESNCc1ccc(Sc2ccncc2)c(Br)c1
InChIInChI=1S/C12H11BrN2S/c13-11-7-9(8-14)1-2-12(11)16-10-3-5-15-6-4-10/h1-7H,8,14H2
InChIKeyHZAYBJIBMBUFSN-UHFFFAOYSA-N
MW295.20 g/mol
LogP3.45
Rot. Bonds3

About (3-bromo-4-pyridin-4-ylsulfanylphenyl)methanamine

(3-bromo-4-pyridin-4-ylsulfanylphenyl)methanamine (PubChem CID 82809728) has the molecular formula C12H11BrN2S and a molecular weight of 295.20 g/mol. Its IUPAC name is (3-bromo-4-pyridin-4-ylsulfanylphenyl)methanamine.

Molecular Properties

Compound Name(3-bromo-4-pyridin-4-ylsulfanylphenyl)methanamine
PubChem CID82809728
Molecular FormulaC12H11BrN2S
Molecular Weight295.20 g/mol
Exact Mass293.98
IUPAC Name(3-bromo-4-pyridin-4-ylsulfanylphenyl)methanamine
SMILESNCc1ccc(Sc2ccncc2)c(Br)c1
InChIInChI=1S/C12H11BrN2S/c13-11-7-9(8-14)1-2-12(11)16-10-3-5-15-6-4-10/h1-7H,8,14H2
InChIKeyHZAYBJIBMBUFSN-UHFFFAOYSA-N
XLogP3.45
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.20
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-pyridin-4-ylsulfanylphenyl)methanamine?
The IUPAC name of (3-bromo-4-pyridin-4-ylsulfanylphenyl)methanamine (CID 82809728) is (3-bromo-4-pyridin-4-ylsulfanylphenyl)methanamine.
What is the SMILES notation for (3-bromo-4-pyridin-4-ylsulfanylphenyl)methanamine?
The canonical SMILES for (3-bromo-4-pyridin-4-ylsulfanylphenyl)methanamine is NCc1ccc(Sc2ccncc2)c(Br)c1.
What is the InChIKey of (3-bromo-4-pyridin-4-ylsulfanylphenyl)methanamine?
The InChIKey is HZAYBJIBMBUFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2S/c13-11-7-9(8-14)1-2-12(11)16-10-3-5-15-6-4-10/h1-7H,8,14H2.
What are the key properties of (3-bromo-4-pyridin-4-ylsulfanylphenyl)methanamine?
(3-bromo-4-pyridin-4-ylsulfanylphenyl)methanamine has a molecular weight of 295.20 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-pyridin-4-ylsulfanylphenyl)methanamine is sourced from PubChem (CID 82809728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).