2-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxy-6-methylpyridine-3-carboximidamide

C13H15BrN4OS — CID 76916146

IUPAC2-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxy-6-methylpyridine-3-carboximidamide
SMILESCc1ccc(C(N)=NO)c(N(C)Cc2cc(Br)cs2)n1
InChIInChI=1S/C13H15BrN4OS/c1-8-3-4-11(12(15)17-19)13(16-8)18(2)6-10-5-9(14)7-20-10/h3-5,7,19H,6H2,1-2H3,(H2,15,17)
InChIKeyFBIMHUYCXFVLAO-UHFFFAOYSA-N
MW355.26 g/mol
LogP2.94
Rot. Bonds4

About 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxy-6-methylpyridine-3-carboximidamide

2-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxy-6-methylpyridine-3-carboximidamide (PubChem CID 76916146) has the molecular formula C13H15BrN4OS and a molecular weight of 355.26 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxy-6-methylpyridine-3-carboximidamide.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxy-6-methylpyridine-3-carboximidamide
PubChem CID76916146
Molecular FormulaC13H15BrN4OS
Molecular Weight355.26 g/mol
Exact Mass354.01
IUPAC Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxy-6-methylpyridine-3-carboximidamide
SMILESCc1ccc(C(N)=NO)c(N(C)Cc2cc(Br)cs2)n1
InChIInChI=1S/C13H15BrN4OS/c1-8-3-4-11(12(15)17-19)13(16-8)18(2)6-10-5-9(14)7-20-10/h3-5,7,19H,6H2,1-2H3,(H2,15,17)
InChIKeyFBIMHUYCXFVLAO-UHFFFAOYSA-N
XLogP2.94
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.94
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxy-6-methylpyridine-3-carboximidamide?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxy-6-methylpyridine-3-carboximidamide (CID 76916146) is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxy-6-methylpyridine-3-carboximidamide.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxy-6-methylpyridine-3-carboximidamide?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxy-6-methylpyridine-3-carboximidamide is Cc1ccc(C(N)=NO)c(N(C)Cc2cc(Br)cs2)n1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxy-6-methylpyridine-3-carboximidamide?
The InChIKey is FBIMHUYCXFVLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4OS/c1-8-3-4-11(12(15)17-19)13(16-8)18(2)6-10-5-9(14)7-20-10/h3-5,7,19H,6H2,1-2H3,(H2,15,17).
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxy-6-methylpyridine-3-carboximidamide?
2-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxy-6-methylpyridine-3-carboximidamide has a molecular weight of 355.26 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxy-6-methylpyridine-3-carboximidamide is sourced from PubChem (CID 76916146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).