2-(3-bromophenyl)-2-pyridin-4-ylsulfanylacetamide

C13H11BrN2OS — CID 75435987

IUPAC2-(3-bromophenyl)-2-pyridin-4-ylsulfanylacetamide
SMILESNC(=O)C(Sc1ccncc1)c1cccc(Br)c1
InChIInChI=1S/C13H11BrN2OS/c14-10-3-1-2-9(8-10)12(13(15)17)18-11-4-6-16-7-5-11/h1-8,12H,(H2,15,17)
InChIKeyOKINCQWKQGCQGK-UHFFFAOYSA-N
MW323.22 g/mol
LogP3.16
Rot. Bonds4

About 2-(3-bromophenyl)-2-pyridin-4-ylsulfanylacetamide

2-(3-bromophenyl)-2-pyridin-4-ylsulfanylacetamide (PubChem CID 75435987) has the molecular formula C13H11BrN2OS and a molecular weight of 323.22 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-pyridin-4-ylsulfanylacetamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-pyridin-4-ylsulfanylacetamide
PubChem CID75435987
Molecular FormulaC13H11BrN2OS
Molecular Weight323.22 g/mol
Exact Mass321.98
IUPAC Name2-(3-bromophenyl)-2-pyridin-4-ylsulfanylacetamide
SMILESNC(=O)C(Sc1ccncc1)c1cccc(Br)c1
InChIInChI=1S/C13H11BrN2OS/c14-10-3-1-2-9(8-10)12(13(15)17)18-11-4-6-16-7-5-11/h1-8,12H,(H2,15,17)
InChIKeyOKINCQWKQGCQGK-UHFFFAOYSA-N
XLogP3.16
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-pyridin-4-ylsulfanylacetamide?
The IUPAC name of 2-(3-bromophenyl)-2-pyridin-4-ylsulfanylacetamide (CID 75435987) is 2-(3-bromophenyl)-2-pyridin-4-ylsulfanylacetamide.
What is the SMILES notation for 2-(3-bromophenyl)-2-pyridin-4-ylsulfanylacetamide?
The canonical SMILES for 2-(3-bromophenyl)-2-pyridin-4-ylsulfanylacetamide is NC(=O)C(Sc1ccncc1)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-2-pyridin-4-ylsulfanylacetamide?
The InChIKey is OKINCQWKQGCQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS/c14-10-3-1-2-9(8-10)12(13(15)17)18-11-4-6-16-7-5-11/h1-8,12H,(H2,15,17).
What are the key properties of 2-(3-bromophenyl)-2-pyridin-4-ylsulfanylacetamide?
2-(3-bromophenyl)-2-pyridin-4-ylsulfanylacetamide has a molecular weight of 323.22 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-pyridin-4-ylsulfanylacetamide is sourced from PubChem (CID 75435987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).