2-bromo-N'-hydroxy-6-[methyl(4-methylsulfanylbutan-2-yl)amino]benzenecarboximidamide

C13H20BrN3OS — CID 114883355

IUPAC2-bromo-N'-hydroxy-6-[methyl(4-methylsulfanylbutan-2-yl)amino]benzenecarboximidamide
SMILESCSCCC(C)N(C)c1cccc(Br)c1/C(N)=N/O
InChIInChI=1S/C13H20BrN3OS/c1-9(7-8-19-3)17(2)11-6-4-5-10(14)12(11)13(15)16-18/h4-6,9,18H,7-8H2,1-3H3,(H2,15,16)
InChIKeyLURAZHOGKIZZMT-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.12
Rot. Bonds6

About 2-bromo-N'-hydroxy-6-[methyl(4-methylsulfanylbutan-2-yl)amino]benzenecarboximidamide

2-bromo-N'-hydroxy-6-[methyl(4-methylsulfanylbutan-2-yl)amino]benzenecarboximidamide (PubChem CID 114883355) has the molecular formula C13H20BrN3OS and a molecular weight of 346.29 g/mol. Its IUPAC name is 2-bromo-N'-hydroxy-6-[methyl(4-methylsulfanylbutan-2-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-N'-hydroxy-6-[methyl(4-methylsulfanylbutan-2-yl)amino]benzenecarboximidamide
PubChem CID114883355
Molecular FormulaC13H20BrN3OS
Molecular Weight346.29 g/mol
Exact Mass345.05
IUPAC Name2-bromo-N'-hydroxy-6-[methyl(4-methylsulfanylbutan-2-yl)amino]benzenecarboximidamide
SMILESCSCCC(C)N(C)c1cccc(Br)c1/C(N)=N/O
InChIInChI=1S/C13H20BrN3OS/c1-9(7-8-19-3)17(2)11-6-4-5-10(14)12(11)13(15)16-18/h4-6,9,18H,7-8H2,1-3H3,(H2,15,16)
InChIKeyLURAZHOGKIZZMT-UHFFFAOYSA-N
XLogP3.12
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-bromo-N'-hydroxy-6-[methyl(4-methylsulfanylbutan-2-yl)amino]benzenecarboximidamide?
The IUPAC name of 2-bromo-N'-hydroxy-6-[methyl(4-methylsulfanylbutan-2-yl)amino]benzenecarboximidamide (CID 114883355) is 2-bromo-N'-hydroxy-6-[methyl(4-methylsulfanylbutan-2-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-N'-hydroxy-6-[methyl(4-methylsulfanylbutan-2-yl)amino]benzenecarboximidamide?
The canonical SMILES for 2-bromo-N'-hydroxy-6-[methyl(4-methylsulfanylbutan-2-yl)amino]benzenecarboximidamide is CSCCC(C)N(C)c1cccc(Br)c1/C(N)=N/O.
What is the InChIKey of 2-bromo-N'-hydroxy-6-[methyl(4-methylsulfanylbutan-2-yl)amino]benzenecarboximidamide?
The InChIKey is LURAZHOGKIZZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3OS/c1-9(7-8-19-3)17(2)11-6-4-5-10(14)12(11)13(15)16-18/h4-6,9,18H,7-8H2,1-3H3,(H2,15,16).
What are the key properties of 2-bromo-N'-hydroxy-6-[methyl(4-methylsulfanylbutan-2-yl)amino]benzenecarboximidamide?
2-bromo-N'-hydroxy-6-[methyl(4-methylsulfanylbutan-2-yl)amino]benzenecarboximidamide has a molecular weight of 346.29 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-hydroxy-6-[methyl(4-methylsulfanylbutan-2-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 114883355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).