3-bromo-4-cyclohexylsulfanyl-N'-hydroxybenzenecarboximidamide

C13H17BrN2OS — CID 82799684

IUPAC3-bromo-4-cyclohexylsulfanyl-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(SC2CCCCC2)c(Br)c1
InChIInChI=1S/C13H17BrN2OS/c14-11-8-9(13(15)16-17)6-7-12(11)18-10-4-2-1-3-5-10/h6-8,10,17H,1-5H2,(H2,15,16)
InChIKeyYIHAHTRJSSZIBW-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.97
Rot. Bonds3

About 3-bromo-4-cyclohexylsulfanyl-N'-hydroxybenzenecarboximidamide

3-bromo-4-cyclohexylsulfanyl-N'-hydroxybenzenecarboximidamide (PubChem CID 82799684) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 3-bromo-4-cyclohexylsulfanyl-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-cyclohexylsulfanyl-N'-hydroxybenzenecarboximidamide
PubChem CID82799684
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name3-bromo-4-cyclohexylsulfanyl-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(SC2CCCCC2)c(Br)c1
InChIInChI=1S/C13H17BrN2OS/c14-11-8-9(13(15)16-17)6-7-12(11)18-10-4-2-1-3-5-10/h6-8,10,17H,1-5H2,(H2,15,16)
InChIKeyYIHAHTRJSSZIBW-UHFFFAOYSA-N
XLogP3.97
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.97
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

3-bromo-N'-hydroxy-4-(oxetan-3-ylsulfanyl)benzenecarboximidamide
CID 82799691
3-bromo-4-cyclohexylsulfanylbenzoic acid
CID 82802072
2-bromo-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107537009
(3-bromo-4-cyclohexylsulfanylphenyl)methanamine
CID 82809229
6-cyclohexylsulfanyl-N'-hydroxypyridine-3-carboximidamide
CID 60884933
2-bromo-4-cyclopentylsulfanyl-N'-hydroxybenzenecarboximidamide
CID 107279873
3-bromo-4-cyclobutyloxy-N'-hydroxybenzenecarboximidamide
CID 82800147
3-bromo-4-(4-chlorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 82799463
4-(cyclopentylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76982852
3-amino-4-cyclohexylsulfanylbenzamide
CID 54945547
3-bromo-4-(2-fluorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 82798618
2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76982850

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-cyclohexylsulfanyl-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-bromo-4-cyclohexylsulfanyl-N'-hydroxybenzenecarboximidamide (CID 82799684) is 3-bromo-4-cyclohexylsulfanyl-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-cyclohexylsulfanyl-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-bromo-4-cyclohexylsulfanyl-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccc(SC2CCCCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-cyclohexylsulfanyl-N'-hydroxybenzenecarboximidamide?
The InChIKey is YIHAHTRJSSZIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c14-11-8-9(13(15)16-17)6-7-12(11)18-10-4-2-1-3-5-10/h6-8,10,17H,1-5H2,(H2,15,16).
What are the key properties of 3-bromo-4-cyclohexylsulfanyl-N'-hydroxybenzenecarboximidamide?
3-bromo-4-cyclohexylsulfanyl-N'-hydroxybenzenecarboximidamide has a molecular weight of 329.26 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-cyclohexylsulfanyl-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 82799684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).