2-(5-bromopyrimidin-2-yl)sulfanylaniline

C10H8BrN3S — CID 2761039

IUPAC2-(5-bromopyrimidin-2-yl)sulfanylaniline
SMILESNc1ccccc1Sc1ncc(Br)cn1
InChIInChI=1S/C10H8BrN3S/c11-7-5-13-10(14-6-7)15-9-4-2-1-3-8(9)12/h1-6H,12H2
InChIKeyOWGBPUYHIKFDHK-UHFFFAOYSA-N
MW282.17 g/mol
LogP2.97
Rot. Bonds2

About 2-(5-bromopyrimidin-2-yl)sulfanylaniline

2-(5-bromopyrimidin-2-yl)sulfanylaniline (PubChem CID 2761039) has the molecular formula C10H8BrN3S and a molecular weight of 282.17 g/mol. Its IUPAC name is 2-(5-bromopyrimidin-2-yl)sulfanylaniline.

Molecular Properties

Compound Name2-(5-bromopyrimidin-2-yl)sulfanylaniline
PubChem CID2761039
Molecular FormulaC10H8BrN3S
Molecular Weight282.17 g/mol
Exact Mass280.96
IUPAC Name2-(5-bromopyrimidin-2-yl)sulfanylaniline
SMILESNc1ccccc1Sc1ncc(Br)cn1
InChIInChI=1S/C10H8BrN3S/c11-7-5-13-10(14-6-7)15-9-4-2-1-3-8(9)12/h1-6H,12H2
InChIKeyOWGBPUYHIKFDHK-UHFFFAOYSA-N
XLogP2.97
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopyrimidin-2-yl)sulfanylaniline?
The IUPAC name of 2-(5-bromopyrimidin-2-yl)sulfanylaniline (CID 2761039) is 2-(5-bromopyrimidin-2-yl)sulfanylaniline.
What is the SMILES notation for 2-(5-bromopyrimidin-2-yl)sulfanylaniline?
The canonical SMILES for 2-(5-bromopyrimidin-2-yl)sulfanylaniline is Nc1ccccc1Sc1ncc(Br)cn1.
What is the InChIKey of 2-(5-bromopyrimidin-2-yl)sulfanylaniline?
The InChIKey is OWGBPUYHIKFDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3S/c11-7-5-13-10(14-6-7)15-9-4-2-1-3-8(9)12/h1-6H,12H2.
What are the key properties of 2-(5-bromopyrimidin-2-yl)sulfanylaniline?
2-(5-bromopyrimidin-2-yl)sulfanylaniline has a molecular weight of 282.17 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopyrimidin-2-yl)sulfanylaniline is sourced from PubChem (CID 2761039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).