2-bromo-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide

C10H13BrN2O2S — CID 107279897

IUPAC2-bromo-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide
SMILESCC(CO)Sc1ccc(/C(N)=N/O)c(Br)c1
InChIInChI=1S/C10H13BrN2O2S/c1-6(5-14)16-7-2-3-8(9(11)4-7)10(12)13-15/h2-4,6,14-15H,5H2,1H3,(H2,12,13)
InChIKeyBMCHFTOJEDISHG-UHFFFAOYSA-N
MW305.20 g/mol
LogP2.02
Rot. Bonds4

About 2-bromo-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide

2-bromo-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide (PubChem CID 107279897) has the molecular formula C10H13BrN2O2S and a molecular weight of 305.20 g/mol. Its IUPAC name is 2-bromo-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide
PubChem CID107279897
Molecular FormulaC10H13BrN2O2S
Molecular Weight305.20 g/mol
Exact Mass303.99
IUPAC Name2-bromo-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide
SMILESCC(CO)Sc1ccc(/C(N)=N/O)c(Br)c1
InChIInChI=1S/C10H13BrN2O2S/c1-6(5-14)16-7-2-3-8(9(11)4-7)10(12)13-15/h2-4,6,14-15H,5H2,1H3,(H2,12,13)
InChIKeyBMCHFTOJEDISHG-UHFFFAOYSA-N
XLogP2.02
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 52.02
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-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 107279885
2-bromo-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
CID 107278810
2-bromo-N'-hydroxy-4-(2-methoxyphenyl)sulfanylbenzenecarboximidamide
CID 107279854
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
2-bromo-N'-hydroxy-4-(1-methoxypropan-2-yloxy)benzenecarboximidamide
CID 107279012
2-bromo-N'-hydroxy-4-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide
CID 107279902
2-bromo-N'-hydroxy-4-pyrazin-2-ylsulfanylbenzenecarboximidamide
CID 136843026
2-bromo-N'-hydroxy-4-(2-hydroxyethoxy)benzenecarboximidamide
CID 107278941
3,5-difluoro-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide
CID 113373827
5-bromo-N'-hydroxy-2-propan-2-ylsulfanylbenzenecarboximidamide
CID 114893539

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide?
The IUPAC name of 2-bromo-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide (CID 107279897) is 2-bromo-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 2-bromo-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide is CC(CO)Sc1ccc(/C(N)=N/O)c(Br)c1.
What is the InChIKey of 2-bromo-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide?
The InChIKey is BMCHFTOJEDISHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2S/c1-6(5-14)16-7-2-3-8(9(11)4-7)10(12)13-15/h2-4,6,14-15H,5H2,1H3,(H2,12,13).
What are the key properties of 2-bromo-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide?
2-bromo-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide has a molecular weight of 305.20 g/mol, XLogP of 2.02, 4 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-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 107279897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).