2-bromo-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide

C11H15BrN2O2S — CID 107279885

IUPAC2-bromo-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
SMILESCC(CO)CSc1ccc(/C(N)=N/O)c(Br)c1
InChIInChI=1S/C11H15BrN2O2S/c1-7(5-15)6-17-8-2-3-9(10(12)4-8)11(13)14-16/h2-4,7,15-16H,5-6H2,1H3,(H2,13,14)
InChIKeyQLJVPKAOZXERCS-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.26
Rot. Bonds5

About 2-bromo-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide

2-bromo-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide (PubChem CID 107279885) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is 2-bromo-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
PubChem CID107279885
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Name2-bromo-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
SMILESCC(CO)CSc1ccc(/C(N)=N/O)c(Br)c1
InChIInChI=1S/C11H15BrN2O2S/c1-7(5-15)6-17-8-2-3-9(10(12)4-8)11(13)14-16/h2-4,7,15-16H,5-6H2,1H3,(H2,13,14)
InChIKeyQLJVPKAOZXERCS-UHFFFAOYSA-N
XLogP2.26
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.26
H-Bond Donors ≤ 53
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

2-bromo-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide
CID 107279897
N'-hydroxy-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 77112678
2-bromo-N'-hydroxy-4-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide
CID 107279902
3-(4-amino-3-methylphenyl)sulfanyl-2-methylpropan-1-ol
CID 66103746
2-bromo-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
CID 107278810
2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid
CID 104501169
2-bromo-N'-hydroxy-4-(2-methoxyphenyl)sulfanylbenzenecarboximidamide
CID 107279854
3-chloro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 77112739
4-[bis(2-methylpropyl)amino]-2-bromo-N'-hydroxybenzenecarboximidamide
CID 107278596
2-bromo-4-cyclopentylsulfanyl-N'-hydroxybenzenecarboximidamide
CID 107279873
2-bromo-4-fluoro-N'-hydroxybenzenecarboximidamide
CID 107275304
N'-hydroxy-4-(2-methylpropylsulfanyl)benzenecarboximidamide
CID 43125829

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide?
The IUPAC name of 2-bromo-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide (CID 107279885) is 2-bromo-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 2-bromo-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 2-bromo-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide is CC(CO)CSc1ccc(/C(N)=N/O)c(Br)c1.
What is the InChIKey of 2-bromo-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide?
The InChIKey is QLJVPKAOZXERCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c1-7(5-15)6-17-8-2-3-9(10(12)4-8)11(13)14-16/h2-4,7,15-16H,5-6H2,1H3,(H2,13,14).
What are the key properties of 2-bromo-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide?
2-bromo-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide has a molecular weight of 319.22 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 107279885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).