2-bromo-4-cyclopentylsulfanyl-N'-hydroxybenzenecarboximidamide

C12H15BrN2OS — CID 107279873

IUPAC2-bromo-4-cyclopentylsulfanyl-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(SC2CCCC2)cc1Br
InChIInChI=1S/C12H15BrN2OS/c13-11-7-9(17-8-3-1-2-4-8)5-6-10(11)12(14)15-16/h5-8,16H,1-4H2,(H2,14,15)
InChIKeyWTJHYVYMIJSQFC-UHFFFAOYSA-N
MW315.24 g/mol
LogP3.58
Rot. Bonds3

About 2-bromo-4-cyclopentylsulfanyl-N'-hydroxybenzenecarboximidamide

2-bromo-4-cyclopentylsulfanyl-N'-hydroxybenzenecarboximidamide (PubChem CID 107279873) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is 2-bromo-4-cyclopentylsulfanyl-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-cyclopentylsulfanyl-N'-hydroxybenzenecarboximidamide
PubChem CID107279873
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC Name2-bromo-4-cyclopentylsulfanyl-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(SC2CCCC2)cc1Br
InChIInChI=1S/C12H15BrN2OS/c13-11-7-9(17-8-3-1-2-4-8)5-6-10(11)12(14)15-16/h5-8,16H,1-4H2,(H2,14,15)
InChIKeyWTJHYVYMIJSQFC-UHFFFAOYSA-N
XLogP3.58
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 53.58
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-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107537009
2-bromo-N'-hydroxy-4-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide
CID 107279902
3-bromo-4-cyclohexylsulfanyl-N'-hydroxybenzenecarboximidamide
CID 82799684
2-amino-5-cyclohexylsulfanylbenzamide
CID 55136321
2-bromo-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide
CID 107279897
2-bromo-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 107279869
2-bromo-4-fluoro-N'-hydroxybenzenecarboximidamide
CID 107275304
2-bromo-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 107279885
2-bromo-4-cyclohexylsulfanyl-1-methoxybenzene
CID 170743979
2-bromo-4-(2-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 107278551
2-bromo-N'-hydroxy-4-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide
CID 107278824
2-bromo-N'-hydroxy-4-pyrazin-2-ylsulfanylbenzenecarboximidamide
CID 136843026

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-cyclopentylsulfanyl-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-bromo-4-cyclopentylsulfanyl-N'-hydroxybenzenecarboximidamide (CID 107279873) is 2-bromo-4-cyclopentylsulfanyl-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-cyclopentylsulfanyl-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-bromo-4-cyclopentylsulfanyl-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccc(SC2CCCC2)cc1Br.
What is the InChIKey of 2-bromo-4-cyclopentylsulfanyl-N'-hydroxybenzenecarboximidamide?
The InChIKey is WTJHYVYMIJSQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c13-11-7-9(17-8-3-1-2-4-8)5-6-10(11)12(14)15-16/h5-8,16H,1-4H2,(H2,14,15).
What are the key properties of 2-bromo-4-cyclopentylsulfanyl-N'-hydroxybenzenecarboximidamide?
2-bromo-4-cyclopentylsulfanyl-N'-hydroxybenzenecarboximidamide has a molecular weight of 315.24 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-cyclopentylsulfanyl-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107279873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).