2-bromo-4-(3,4-dimethylphenyl)sulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide

C15H14BrFN2OS — CID 107536968

IUPAC2-bromo-4-(3,4-dimethylphenyl)sulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1ccc(Sc2ccc(/C(N)=N/O)c(Br)c2F)cc1C
InChIInChI=1S/C15H14BrFN2OS/c1-8-3-4-10(7-9(8)2)21-12-6-5-11(15(18)19-20)13(16)14(12)17/h3-7,20H,1-2H3,(H2,18,19)
InChIKeyRMJXWPWJWNPLOH-UHFFFAOYSA-N
MW369.26 g/mol
LogP4.45
Rot. Bonds3

About 2-bromo-4-(3,4-dimethylphenyl)sulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide

2-bromo-4-(3,4-dimethylphenyl)sulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 107536968) has the molecular formula C15H14BrFN2OS and a molecular weight of 369.26 g/mol. Its IUPAC name is 2-bromo-4-(3,4-dimethylphenyl)sulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-(3,4-dimethylphenyl)sulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID107536968
Molecular FormulaC15H14BrFN2OS
Molecular Weight369.26 g/mol
Exact Mass368.00
IUPAC Name2-bromo-4-(3,4-dimethylphenyl)sulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1ccc(Sc2ccc(/C(N)=N/O)c(Br)c2F)cc1C
InChIInChI=1S/C15H14BrFN2OS/c1-8-3-4-10(7-9(8)2)21-12-6-5-11(15(18)19-20)13(16)14(12)17/h3-7,20H,1-2H3,(H2,18,19)
InChIKeyRMJXWPWJWNPLOH-UHFFFAOYSA-N
XLogP4.45
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 54.45
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-3-fluoro-N'-hydroxy-4-(1,3-thiazol-2-ylsulfanyl)benzenecarboximidamide
CID 107536991
2-bromo-3-fluoro-N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 107537006
2-bromo-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107537009
N'-hydroxy-2-methyl-4-(4-methylphenyl)sulfanylbenzenecarboximidamide
CID 81281971
2-bromo-3-fluoro-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
CID 107537084
4-(4-chlorophenyl)sulfanyl-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81277840
2-bromo-N'-hydroxy-4-(2-methoxyphenyl)sulfanylbenzenecarboximidamide
CID 107279854
2-bromo-4-(4-bromo-3-methylphenoxy)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536246
4-(4-bromophenyl)sulfanyl-N'-hydroxy-3-methylbenzenecarboximidamide
CID 54933782
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 107535799
4-(3,4-dimethylphenyl)sulfanyl-3-fluoroaniline
CID 28972791
4-tert-butylsulfanyl-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81282217

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,4-dimethylphenyl)sulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-bromo-4-(3,4-dimethylphenyl)sulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 107536968) is 2-bromo-4-(3,4-dimethylphenyl)sulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-(3,4-dimethylphenyl)sulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-bromo-4-(3,4-dimethylphenyl)sulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide is Cc1ccc(Sc2ccc(/C(N)=N/O)c(Br)c2F)cc1C.
What is the InChIKey of 2-bromo-4-(3,4-dimethylphenyl)sulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is RMJXWPWJWNPLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2OS/c1-8-3-4-10(7-9(8)2)21-12-6-5-11(15(18)19-20)13(16)14(12)17/h3-7,20H,1-2H3,(H2,18,19).
What are the key properties of 2-bromo-4-(3,4-dimethylphenyl)sulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide?
2-bromo-4-(3,4-dimethylphenyl)sulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 369.26 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,4-dimethylphenyl)sulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107536968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).