N-(4-bromo-3-fluorophenyl)-2-(thian-4-yl)acetamide

C13H15BrFNOS — CID 80709494

IUPACN-(4-bromo-3-fluorophenyl)-2-(thian-4-yl)acetamide
SMILESO=C(CC1CCSCC1)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C13H15BrFNOS/c14-11-2-1-10(8-12(11)15)16-13(17)7-9-3-5-18-6-4-9/h1-2,8-9H,3-7H2,(H,16,17)
InChIKeyYLNRGJVBTYNOGR-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.06
Rot. Bonds3

About N-(4-bromo-3-fluorophenyl)-2-(thian-4-yl)acetamide

N-(4-bromo-3-fluorophenyl)-2-(thian-4-yl)acetamide (PubChem CID 80709494) has the molecular formula C13H15BrFNOS and a molecular weight of 332.24 g/mol. Its IUPAC name is N-(4-bromo-3-fluorophenyl)-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-fluorophenyl)-2-(thian-4-yl)acetamide
PubChem CID80709494
Molecular FormulaC13H15BrFNOS
Molecular Weight332.24 g/mol
Exact Mass331.00
IUPAC NameN-(4-bromo-3-fluorophenyl)-2-(thian-4-yl)acetamide
SMILESO=C(CC1CCSCC1)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C13H15BrFNOS/c14-11-2-1-10(8-12(11)15)16-13(17)7-9-3-5-18-6-4-9/h1-2,8-9H,3-7H2,(H,16,17)
InChIKeyYLNRGJVBTYNOGR-UHFFFAOYSA-N
XLogP4.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid
CID 103925741
N-(3-amino-4-fluorophenyl)-2-(thian-4-yl)acetamide
CID 83146084
N-(3-carbamothioyl-4-fluorophenyl)-2-(thian-4-yl)acetamide
CID 83136542
N-(3,5-dimethylphenyl)-2-(thian-4-yl)acetamide
CID 110857463
N-(3-amino-4-chlorophenyl)-2-(thian-4-yl)acetamide
CID 83144848
N-(4-bromo-3-methylphenyl)-2-cyclopentylacetamide
CID 2679466
N-(4-bromo-3-fluorophenyl)cyclopropanecarboxamide
CID 65436838
N-[3-(chloromethyl)phenyl]-2-(thian-4-yl)acetamide
CID 83138099
N-(4-amino-2-bromophenyl)-2-(thian-4-yl)acetamide
CID 83144750
N-(4-bromo-3-fluorophenyl)-2-piperidin-4-ylsulfanylacetamide
CID 114627698
N-(3-bromo-4-fluorophenyl)-2-pyrrolidin-3-ylacetamide
CID 113452141
2-cyclopentyl-N-[3-fluoro-4-(methylamino)phenyl]acetamide
CID 167956029

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-fluorophenyl)-2-(thian-4-yl)acetamide?
The IUPAC name of N-(4-bromo-3-fluorophenyl)-2-(thian-4-yl)acetamide (CID 80709494) is N-(4-bromo-3-fluorophenyl)-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-(4-bromo-3-fluorophenyl)-2-(thian-4-yl)acetamide?
The canonical SMILES for N-(4-bromo-3-fluorophenyl)-2-(thian-4-yl)acetamide is O=C(CC1CCSCC1)Nc1ccc(Br)c(F)c1.
What is the InChIKey of N-(4-bromo-3-fluorophenyl)-2-(thian-4-yl)acetamide?
The InChIKey is YLNRGJVBTYNOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNOS/c14-11-2-1-10(8-12(11)15)16-13(17)7-9-3-5-18-6-4-9/h1-2,8-9H,3-7H2,(H,16,17).
What are the key properties of N-(4-bromo-3-fluorophenyl)-2-(thian-4-yl)acetamide?
N-(4-bromo-3-fluorophenyl)-2-(thian-4-yl)acetamide has a molecular weight of 332.24 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-fluorophenyl)-2-(thian-4-yl)acetamide is sourced from PubChem (CID 80709494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).