2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanamine

C12H12BrN3S — CID 66055692

IUPAC2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanamine
SMILESNC(CSc1ccc(Br)cc1)c1cnccn1
InChIInChI=1S/C12H12BrN3S/c13-9-1-3-10(4-2-9)17-8-11(14)12-7-15-5-6-16-12/h1-7,11H,8,14H2
InChIKeyGEECSVLFQITQNF-UHFFFAOYSA-N
MW310.22 g/mol
LogP3.03
Rot. Bonds4

About 2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanamine

2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanamine (PubChem CID 66055692) has the molecular formula C12H12BrN3S and a molecular weight of 310.22 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanamine.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanamine
PubChem CID66055692
Molecular FormulaC12H12BrN3S
Molecular Weight310.22 g/mol
Exact Mass308.99
IUPAC Name2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanamine
SMILESNC(CSc1ccc(Br)cc1)c1cnccn1
InChIInChI=1S/C12H12BrN3S/c13-9-1-3-10(4-2-9)17-8-11(14)12-7-15-5-6-16-12/h1-7,11H,8,14H2
InChIKeyGEECSVLFQITQNF-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanamine?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanamine (CID 66055692) is 2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanamine.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanamine?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanamine is NC(CSc1ccc(Br)cc1)c1cnccn1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanamine?
The InChIKey is GEECSVLFQITQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3S/c13-9-1-3-10(4-2-9)17-8-11(14)12-7-15-5-6-16-12/h1-7,11H,8,14H2.
What are the key properties of 2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanamine?
2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanamine has a molecular weight of 310.22 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanamine is sourced from PubChem (CID 66055692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).