2-bromo-N'-hydroxy-6-phenylsulfanylbenzenecarboximidamide

C13H11BrN2OS — CID 114884262

IUPAC2-bromo-N'-hydroxy-6-phenylsulfanylbenzenecarboximidamide
SMILESN/C(=N/O)c1c(Br)cccc1Sc1ccccc1
InChIInChI=1S/C13H11BrN2OS/c14-10-7-4-8-11(12(10)13(15)16-17)18-9-5-2-1-3-6-9/h1-8,17H,(H2,15,16)
InChIKeyBYZVTPFTSNHZPS-UHFFFAOYSA-N
MW323.22 g/mol
LogP3.69
Rot. Bonds3

About 2-bromo-N'-hydroxy-6-phenylsulfanylbenzenecarboximidamide

2-bromo-N'-hydroxy-6-phenylsulfanylbenzenecarboximidamide (PubChem CID 114884262) has the molecular formula C13H11BrN2OS and a molecular weight of 323.22 g/mol. Its IUPAC name is 2-bromo-N'-hydroxy-6-phenylsulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-N'-hydroxy-6-phenylsulfanylbenzenecarboximidamide
PubChem CID114884262
Molecular FormulaC13H11BrN2OS
Molecular Weight323.22 g/mol
Exact Mass321.98
IUPAC Name2-bromo-N'-hydroxy-6-phenylsulfanylbenzenecarboximidamide
SMILESN/C(=N/O)c1c(Br)cccc1Sc1ccccc1
InChIInChI=1S/C13H11BrN2OS/c14-10-7-4-8-11(12(10)13(15)16-17)18-9-5-2-1-3-6-9/h1-8,17H,(H2,15,16)
InChIKeyBYZVTPFTSNHZPS-UHFFFAOYSA-N
XLogP3.69
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-6-(3-chlorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 114884313
2-bromo-6-(3,4-difluorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 114884290
2-bromo-N'-hydroxy-6-(1-methylpyrazol-4-yl)sulfanylbenzenecarboximidamide
CID 114884308
2-bromo-6-[(5-chloro-2-pyridinyl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 114884333
2-fluoro-N'-hydroxy-6-(4-methylphenyl)sulfanylbenzenecarboximidamide
CID 78981401
2-bromo-N'-hydroxy-6-(1-phenylethoxy)benzenecarboximidamide
CID 114883423
2-(2-bromophenyl)sulfanyl-N'-hydroxy-4-methylbenzenecarboximidamide
CID 55057163
2-bromo-N'-hydroxy-6-(2-methoxyphenoxy)benzenecarboximidamide
CID 114883406
2-bromo-N'-hydroxy-4-(2-methoxyphenyl)sulfanylbenzenecarboximidamide
CID 107279854
2-(2,5-difluorophenyl)sulfanyl-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 79522371
N'-hydroxy-2-phenylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide
CID 43331404
3-bromo-N'-hydroxy-2-methylbenzenecarboximidamide
CID 86664480

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-hydroxy-6-phenylsulfanylbenzenecarboximidamide?
The IUPAC name of 2-bromo-N'-hydroxy-6-phenylsulfanylbenzenecarboximidamide (CID 114884262) is 2-bromo-N'-hydroxy-6-phenylsulfanylbenzenecarboximidamide.
What is the SMILES notation for 2-bromo-N'-hydroxy-6-phenylsulfanylbenzenecarboximidamide?
The canonical SMILES for 2-bromo-N'-hydroxy-6-phenylsulfanylbenzenecarboximidamide is N/C(=N/O)c1c(Br)cccc1Sc1ccccc1.
What is the InChIKey of 2-bromo-N'-hydroxy-6-phenylsulfanylbenzenecarboximidamide?
The InChIKey is BYZVTPFTSNHZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS/c14-10-7-4-8-11(12(10)13(15)16-17)18-9-5-2-1-3-6-9/h1-8,17H,(H2,15,16).
What are the key properties of 2-bromo-N'-hydroxy-6-phenylsulfanylbenzenecarboximidamide?
2-bromo-N'-hydroxy-6-phenylsulfanylbenzenecarboximidamide has a molecular weight of 323.22 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-hydroxy-6-phenylsulfanylbenzenecarboximidamide is sourced from PubChem (CID 114884262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).