N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide

C12H9BrFN3OS — CID 2351076

IUPACN-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H9BrFN3OS/c13-8-2-3-10(9(14)6-8)17-11(18)7-19-12-15-4-1-5-16-12/h1-6H,7H2,(H,17,18)
InChIKeyTVULOSVXDBPWDR-UHFFFAOYSA-N
MW342.19 g/mol
LogP3.11
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide

N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 2351076) has the molecular formula C12H9BrFN3OS and a molecular weight of 342.19 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID2351076
Molecular FormulaC12H9BrFN3OS
Molecular Weight342.19 g/mol
Exact Mass340.96
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H9BrFN3OS/c13-8-2-3-10(9(14)6-8)17-11(18)7-19-12-15-4-1-5-16-12/h1-6H,7H2,(H,17,18)
InChIKeyTVULOSVXDBPWDR-UHFFFAOYSA-N
XLogP3.11
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-2-fluorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 17424076
N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 743539
N-(4-bromo-2-fluorophenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide
CID 4318099
N-(4-bromo-2-fluorophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16520358
N-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2343370
N-(4-bromo-2-fluorophenyl)-2-[(5-phenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 50773663
2-(4-amino-3-fluorophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
CID 79129889
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 7977899
N-(4-bromo-2-fluorophenyl)-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 134010551
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 18272078
N-(4-bromo-2-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 1304646
N-(4-bromo-2-fluorophenyl)-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7145540

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide (CID 2351076) is N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is TVULOSVXDBPWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3OS/c13-8-2-3-10(9(14)6-8)17-11(18)7-19-12-15-4-1-5-16-12/h1-6H,7H2,(H,17,18).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 342.19 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 2351076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).