2-bromo-6-(2,2-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide

C13H18BrN3OS — CID 114883354

IUPAC2-bromo-6-(2,2-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide
SMILESCC1(C)CN(c2cccc(Br)c2/C(N)=N/O)CCS1
InChIInChI=1S/C13H18BrN3OS/c1-13(2)8-17(6-7-19-13)10-5-3-4-9(14)11(10)12(15)16-18/h3-5,18H,6-8H2,1-2H3,(H2,15,16)
InChIKeyFVRYUQXVWQNGDF-UHFFFAOYSA-N
MW344.28 g/mol
LogP2.88
Rot. Bonds2

About 2-bromo-6-(2,2-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide

2-bromo-6-(2,2-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide (PubChem CID 114883354) has the molecular formula C13H18BrN3OS and a molecular weight of 344.28 g/mol. Its IUPAC name is 2-bromo-6-(2,2-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-6-(2,2-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide
PubChem CID114883354
Molecular FormulaC13H18BrN3OS
Molecular Weight344.28 g/mol
Exact Mass343.04
IUPAC Name2-bromo-6-(2,2-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide
SMILESCC1(C)CN(c2cccc(Br)c2/C(N)=N/O)CCS1
InChIInChI=1S/C13H18BrN3OS/c1-13(2)8-17(6-7-19-13)10-5-3-4-9(14)11(10)12(15)16-18/h3-5,18H,6-8H2,1-2H3,(H2,15,16)
InChIKeyFVRYUQXVWQNGDF-UHFFFAOYSA-N
XLogP2.88
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 52.88
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

5-fluoro-N'-hydroxy-2-thiomorpholin-4-ylbenzenecarboximidamide
CID 77004238
2-[(2-bromophenyl)methyl-methylamino]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004500
5-fluoro-N'-hydroxy-2-(3-methylthiomorpholin-4-yl)benzenecarboximidamide
CID 77015795
2-(2,6-dimethylthiomorpholin-4-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77020674
2-fluoro-N'-hydroxy-6-thiomorpholin-4-ylbenzenecarboximidamide
CID 78981357
2-[(2-bromophenyl)methyl-methylamino]-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 78983466
2-fluoro-N'-hydroxy-6-(3-methylthiomorpholin-4-yl)benzenecarboximidamide
CID 79519259
2-(2,6-dimethylthiomorpholin-4-yl)-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 79519444
2-[(2-bromo-4-fluorophenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 80412424
2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 80412726
2-[(2-bromo-3-fluorophenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 81501981
2-bromo-3-fluoro-N'-hydroxy-4-(4-methylpiperidin-1-yl)benzenecarboximidamide
CID 107535784

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2,2-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-bromo-6-(2,2-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide (CID 114883354) is 2-bromo-6-(2,2-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-bromo-6-(2,2-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-bromo-6-(2,2-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide is CC1(C)CN(c2cccc(Br)c2/C(N)=N/O)CCS1.
What is the InChIKey of 2-bromo-6-(2,2-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is FVRYUQXVWQNGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS/c1-13(2)8-17(6-7-19-13)10-5-3-4-9(14)11(10)12(15)16-18/h3-5,18H,6-8H2,1-2H3,(H2,15,16).
What are the key properties of 2-bromo-6-(2,2-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide?
2-bromo-6-(2,2-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 344.28 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2,2-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 114883354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).