3-bromo-N'-hydroxy-4-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide

C11H16BrN3OS — CID 112660033

IUPAC3-bromo-N'-hydroxy-4-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide
SMILESCSCCN(C)c1ccc(/C(N)=N/O)cc1Br
InChIInChI=1S/C11H16BrN3OS/c1-15(5-6-17-2)10-4-3-8(7-9(10)12)11(13)14-16/h3-4,7,16H,5-6H2,1-2H3,(H2,13,14)
InChIKeyOIGVGXNVFXOBKM-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.34
Rot. Bonds5

About 3-bromo-N'-hydroxy-4-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide

3-bromo-N'-hydroxy-4-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide (PubChem CID 112660033) has the molecular formula C11H16BrN3OS and a molecular weight of 318.24 g/mol. Its IUPAC name is 3-bromo-N'-hydroxy-4-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-N'-hydroxy-4-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide
PubChem CID112660033
Molecular FormulaC11H16BrN3OS
Molecular Weight318.24 g/mol
Exact Mass317.02
IUPAC Name3-bromo-N'-hydroxy-4-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide
SMILESCSCCN(C)c1ccc(/C(N)=N/O)cc1Br
InChIInChI=1S/C11H16BrN3OS/c1-15(5-6-17-2)10-4-3-8(7-9(10)12)11(13)14-16/h3-4,7,16H,5-6H2,1-2H3,(H2,13,14)
InChIKeyOIGVGXNVFXOBKM-UHFFFAOYSA-N
XLogP2.34
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.34
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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Related Compounds

3-bromo-4-[2-ethoxyethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 82799716
N'-hydroxy-4-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide
CID 112660005
3-bromo-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 82800121
4-[benzyl(methyl)amino]-3-bromo-N'-hydroxybenzenecarboximidamide
CID 82799905
N'-hydroxy-5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide
CID 114017229
3-bromo-N'-hydroxy-4-[methyl(pentan-3-yl)amino]benzenecarboximidamide
CID 82798849
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzamide
CID 112656815
3-chloro-N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]benzenecarboximidamide
CID 114230237
3-fluoro-N'-hydroxy-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide
CID 81055754
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-N-(2-methylsulfanylethyl)acetamide
CID 112663195
3-bromo-4-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide
CID 82787536
4-[(3-amino-4-methylpentyl)-methylamino]-3-bromobenzamide
CID 82809011

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-hydroxy-4-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide?
The IUPAC name of 3-bromo-N'-hydroxy-4-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide (CID 112660033) is 3-bromo-N'-hydroxy-4-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide.
What is the SMILES notation for 3-bromo-N'-hydroxy-4-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide?
The canonical SMILES for 3-bromo-N'-hydroxy-4-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide is CSCCN(C)c1ccc(/C(N)=N/O)cc1Br.
What is the InChIKey of 3-bromo-N'-hydroxy-4-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide?
The InChIKey is OIGVGXNVFXOBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3OS/c1-15(5-6-17-2)10-4-3-8(7-9(10)12)11(13)14-16/h3-4,7,16H,5-6H2,1-2H3,(H2,13,14).
What are the key properties of 3-bromo-N'-hydroxy-4-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide?
3-bromo-N'-hydroxy-4-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide has a molecular weight of 318.24 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-hydroxy-4-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide is sourced from PubChem (CID 112660033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).