4-bromo-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide

C15H15BrN2OS — CID 114905110

IUPAC4-bromo-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide
SMILESCc1cccc(CSc2cc(Br)ccc2/C(N)=N/O)c1
InChIInChI=1S/C15H15BrN2OS/c1-10-3-2-4-11(7-10)9-20-14-8-12(16)5-6-13(14)15(17)18-19/h2-8,19H,9H2,1H3,(H2,17,18)
InChIKeyAFJYCDXMUJLZIU-UHFFFAOYSA-N
MW351.27 g/mol
LogP4.14
Rot. Bonds4

About 4-bromo-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide

4-bromo-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide (PubChem CID 114905110) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is 4-bromo-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide
PubChem CID114905110
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Name4-bromo-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide
SMILESCc1cccc(CSc2cc(Br)ccc2/C(N)=N/O)c1
InChIInChI=1S/C15H15BrN2OS/c1-10-3-2-4-11(7-10)9-20-14-8-12(16)5-6-13(14)15(17)18-19/h2-8,19H,9H2,1H3,(H2,17,18)
InChIKeyAFJYCDXMUJLZIU-UHFFFAOYSA-N
XLogP4.14
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.14
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

4-chloro-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide
CID 76984999
[4-bromo-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanol
CID 63835874
4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide
CID 114903931
N'-hydroxy-6-[(3-methylphenyl)methylsulfanyl]pyridine-3-carboximidamide
CID 76948880
2-bromo-3-fluoro-4-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide
CID 107537096
4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115381797
2-(2-bromophenyl)sulfanyl-N'-hydroxy-4-methylbenzenecarboximidamide
CID 55057163
N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]butanimidamide
CID 76948913
2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 79682498
3-chloro-N'-hydroxy-4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 102668485
4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 114905121
2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 115547600

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide?
The IUPAC name of 4-bromo-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide (CID 114905110) is 4-bromo-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide.
What is the SMILES notation for 4-bromo-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide?
The canonical SMILES for 4-bromo-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide is Cc1cccc(CSc2cc(Br)ccc2/C(N)=N/O)c1.
What is the InChIKey of 4-bromo-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide?
The InChIKey is AFJYCDXMUJLZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2OS/c1-10-3-2-4-11(7-10)9-20-14-8-12(16)5-6-13(14)15(17)18-19/h2-8,19H,9H2,1H3,(H2,17,18).
What are the key properties of 4-bromo-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide?
4-bromo-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide has a molecular weight of 351.27 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide is sourced from PubChem (CID 114905110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).