(1S)-1-(3-bromo-4-pyrazin-2-ylsulfanylphenyl)ethanamine

C12H12BrN3S — CID 63380539

IUPAC(1S)-1-(3-bromo-4-pyrazin-2-ylsulfanylphenyl)ethanamine
SMILESC[C@H](N)c1ccc(Sc2cnccn2)c(Br)c1
InChIInChI=1S/C12H12BrN3S/c1-8(14)9-2-3-11(10(13)6-9)17-12-7-15-4-5-16-12/h2-8H,14H2,1H3/t8-/m0/s1
InChIKeyGGDZDHJFGZRJPF-QMMMGPOBSA-N
MW310.22 g/mol
LogP3.41
Rot. Bonds3

About (1S)-1-(3-bromo-4-pyrazin-2-ylsulfanylphenyl)ethanamine

(1S)-1-(3-bromo-4-pyrazin-2-ylsulfanylphenyl)ethanamine (PubChem CID 63380539) has the molecular formula C12H12BrN3S and a molecular weight of 310.22 g/mol. Its IUPAC name is (1S)-1-(3-bromo-4-pyrazin-2-ylsulfanylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromo-4-pyrazin-2-ylsulfanylphenyl)ethanamine
PubChem CID63380539
Molecular FormulaC12H12BrN3S
Molecular Weight310.22 g/mol
Exact Mass308.99
IUPAC Name(1S)-1-(3-bromo-4-pyrazin-2-ylsulfanylphenyl)ethanamine
SMILESC[C@H](N)c1ccc(Sc2cnccn2)c(Br)c1
InChIInChI=1S/C12H12BrN3S/c1-8(14)9-2-3-11(10(13)6-9)17-12-7-15-4-5-16-12/h2-8H,14H2,1H3/t8-/m0/s1
InChIKeyGGDZDHJFGZRJPF-QMMMGPOBSA-N
XLogP3.41
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-4-pyrazin-2-ylsulfanylphenyl)ethanamine?
The IUPAC name of (1S)-1-(3-bromo-4-pyrazin-2-ylsulfanylphenyl)ethanamine (CID 63380539) is (1S)-1-(3-bromo-4-pyrazin-2-ylsulfanylphenyl)ethanamine.
What is the SMILES notation for (1S)-1-(3-bromo-4-pyrazin-2-ylsulfanylphenyl)ethanamine?
The canonical SMILES for (1S)-1-(3-bromo-4-pyrazin-2-ylsulfanylphenyl)ethanamine is C[C@H](N)c1ccc(Sc2cnccn2)c(Br)c1.
What is the InChIKey of (1S)-1-(3-bromo-4-pyrazin-2-ylsulfanylphenyl)ethanamine?
The InChIKey is GGDZDHJFGZRJPF-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12BrN3S/c1-8(14)9-2-3-11(10(13)6-9)17-12-7-15-4-5-16-12/h2-8H,14H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-4-pyrazin-2-ylsulfanylphenyl)ethanamine?
(1S)-1-(3-bromo-4-pyrazin-2-ylsulfanylphenyl)ethanamine has a molecular weight of 310.22 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-4-pyrazin-2-ylsulfanylphenyl)ethanamine is sourced from PubChem (CID 63380539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).