3-amino-5-bromo-1-(2-phenylsulfanylethyl)pyridin-4-one

C13H13BrN2OS — CID 103961886

IUPAC3-amino-5-bromo-1-(2-phenylsulfanylethyl)pyridin-4-one
SMILESNc1cn(CCSc2ccccc2)cc(Br)c1=O
InChIInChI=1S/C13H13BrN2OS/c14-11-8-16(9-12(15)13(11)17)6-7-18-10-4-2-1-3-5-10/h1-5,8-9H,6-7,15H2
InChIKeyDVMFDVFFKRUQQO-UHFFFAOYSA-N
MW325.23 g/mol
LogP2.99
Rot. Bonds4

About 3-amino-5-bromo-1-(2-phenylsulfanylethyl)pyridin-4-one

3-amino-5-bromo-1-(2-phenylsulfanylethyl)pyridin-4-one (PubChem CID 103961886) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 3-amino-5-bromo-1-(2-phenylsulfanylethyl)pyridin-4-one.

Molecular Properties

Compound Name3-amino-5-bromo-1-(2-phenylsulfanylethyl)pyridin-4-one
PubChem CID103961886
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name3-amino-5-bromo-1-(2-phenylsulfanylethyl)pyridin-4-one
SMILESNc1cn(CCSc2ccccc2)cc(Br)c1=O
InChIInChI=1S/C13H13BrN2OS/c14-11-8-16(9-12(15)13(11)17)6-7-18-10-4-2-1-3-5-10/h1-5,8-9H,6-7,15H2
InChIKeyDVMFDVFFKRUQQO-UHFFFAOYSA-N
XLogP2.99
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-5-bromo-1-(2-phenylethyl)pyridin-4-one
CID 113359293
3-amino-5-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyridin-4-one
CID 116615868
3-(3-amino-5-bromo-4-oxo-1-pyridinyl)propanoic acid
CID 103961758
3-amino-5-bromo-1-[2-(3-bromophenoxy)ethyl]pyridin-4-one
CID 103961936
5-bromo-1-(2-phenylsulfanylethyl)pyrimidine-2,4-dione
CID 63778535
[1-(2-phenylsulfanylethyl)pyrrol-3-yl]methanamine
CID 79227630
3-amino-5-bromo-1-[(4-bromophenyl)methyl]pyridin-4-one
CID 103961993
6-amino-2-(2-phenylsulfanylethyl)pyridazin-3-one
CID 116788217
5-bromo-3-methyl-1-(2-phenylsulfanylethyl)pyridin-2-one
CID 83133300
3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromopyridin-4-one
CID 103961790
4-(3-amino-5-bromo-4-oxo-1-pyridinyl)-2,2-dimethylbutanenitrile
CID 103961795
1-(2-phenylsulfanylethyl)azepane-2,7-dione
CID 112731273

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-1-(2-phenylsulfanylethyl)pyridin-4-one?
The IUPAC name of 3-amino-5-bromo-1-(2-phenylsulfanylethyl)pyridin-4-one (CID 103961886) is 3-amino-5-bromo-1-(2-phenylsulfanylethyl)pyridin-4-one.
What is the SMILES notation for 3-amino-5-bromo-1-(2-phenylsulfanylethyl)pyridin-4-one?
The canonical SMILES for 3-amino-5-bromo-1-(2-phenylsulfanylethyl)pyridin-4-one is Nc1cn(CCSc2ccccc2)cc(Br)c1=O.
What is the InChIKey of 3-amino-5-bromo-1-(2-phenylsulfanylethyl)pyridin-4-one?
The InChIKey is DVMFDVFFKRUQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c14-11-8-16(9-12(15)13(11)17)6-7-18-10-4-2-1-3-5-10/h1-5,8-9H,6-7,15H2.
What are the key properties of 3-amino-5-bromo-1-(2-phenylsulfanylethyl)pyridin-4-one?
3-amino-5-bromo-1-(2-phenylsulfanylethyl)pyridin-4-one has a molecular weight of 325.23 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-1-(2-phenylsulfanylethyl)pyridin-4-one is sourced from PubChem (CID 103961886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).