1-[(5-bromothiophen-2-yl)methyl]-N'-hydroxy-6-methyl-2-oxopyridine-3-carboximidamide

C12H12BrN3O2S — CID 107073532

IUPAC1-[(5-bromothiophen-2-yl)methyl]-N'-hydroxy-6-methyl-2-oxopyridine-3-carboximidamide
SMILESCc1ccc(/C(N)=N/O)c(=O)n1Cc1ccc(Br)s1
InChIInChI=1S/C12H12BrN3O2S/c1-7-2-4-9(11(14)15-18)12(17)16(7)6-8-3-5-10(13)19-8/h2-5,18H,6H2,1H3,(H2,14,15)
InChIKeyMCBROHSVXJSWMR-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.12
Rot. Bonds3

About 1-[(5-bromothiophen-2-yl)methyl]-N'-hydroxy-6-methyl-2-oxopyridine-3-carboximidamide

1-[(5-bromothiophen-2-yl)methyl]-N'-hydroxy-6-methyl-2-oxopyridine-3-carboximidamide (PubChem CID 107073532) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-N'-hydroxy-6-methyl-2-oxopyridine-3-carboximidamide.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-N'-hydroxy-6-methyl-2-oxopyridine-3-carboximidamide
PubChem CID107073532
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-N'-hydroxy-6-methyl-2-oxopyridine-3-carboximidamide
SMILESCc1ccc(/C(N)=N/O)c(=O)n1Cc1ccc(Br)s1
InChIInChI=1S/C12H12BrN3O2S/c1-7-2-4-9(11(14)15-18)12(17)16(7)6-8-3-5-10(13)19-8/h2-5,18H,6H2,1H3,(H2,14,15)
InChIKeyMCBROHSVXJSWMR-UHFFFAOYSA-N
XLogP2.12
TPSA80.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3,5-dimethylphenyl)methyl]-N'-hydroxy-6-methyl-2-oxopyridine-3-carboximidamide
CID 107073608
N'-hydroxy-1-[(4-iodophenyl)methyl]-6-methyl-2-oxopyridine-3-carboximidamide
CID 107073611
N'-hydroxy-6-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carboximidamide
CID 97058136
N'-hydroxy-6-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carboximidamide
CID 107073560
1-[(3-chloro-2-fluorophenyl)methyl]-N'-hydroxy-6-methyl-2-oxopyridine-3-carboximidamide
CID 107073648
N'-hydroxy-1-[2-(2-methoxyethoxy)ethyl]-6-methyl-2-oxopyridine-3-carboximidamide
CID 107073636
1-[(5-ethylthiophen-2-yl)methyl]-6-methyl-2-oxopyridine-3-carboxylic acid
CID 62875875
5-acetyl-3-[(5-bromothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione
CID 80643216
1-[(3-bromothiophen-2-yl)methyl]-6-methyl-2-oxopyridine-3-carbothioamide
CID 107073419
1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxy-2-oxopyridine-3-carboximidamide
CID 107018025
6-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxopyridine-3-carbothioamide
CID 107073250
2-(2,5-dimethylpyrrol-1-yl)-N'-hydroxyethanimidamide
CID 167740386

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-N'-hydroxy-6-methyl-2-oxopyridine-3-carboximidamide?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-N'-hydroxy-6-methyl-2-oxopyridine-3-carboximidamide (CID 107073532) is 1-[(5-bromothiophen-2-yl)methyl]-N'-hydroxy-6-methyl-2-oxopyridine-3-carboximidamide.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-N'-hydroxy-6-methyl-2-oxopyridine-3-carboximidamide?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-N'-hydroxy-6-methyl-2-oxopyridine-3-carboximidamide is Cc1ccc(/C(N)=N/O)c(=O)n1Cc1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-N'-hydroxy-6-methyl-2-oxopyridine-3-carboximidamide?
The InChIKey is MCBROHSVXJSWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-7-2-4-9(11(14)15-18)12(17)16(7)6-8-3-5-10(13)19-8/h2-5,18H,6H2,1H3,(H2,14,15).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-N'-hydroxy-6-methyl-2-oxopyridine-3-carboximidamide?
1-[(5-bromothiophen-2-yl)methyl]-N'-hydroxy-6-methyl-2-oxopyridine-3-carboximidamide has a molecular weight of 342.22 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-N'-hydroxy-6-methyl-2-oxopyridine-3-carboximidamide is sourced from PubChem (CID 107073532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).