2-bromo-3-fluoro-4-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide

C15H14BrFN2S — CID 107537096

IUPAC2-bromo-3-fluoro-4-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCc2cccc(C)c2)c(F)c1Br
InChIInChI=1S/C15H14BrFN2S/c1-9-3-2-4-10(7-9)8-20-12-6-5-11(15(18)19)13(16)14(12)17/h2-7H,8H2,1H3,(H3,18,19)
InChIKeyAOFUQPYPJHOMCJ-UHFFFAOYSA-N
MW353.26 g/mol
LogP4.47
Rot. Bonds4

About 2-bromo-3-fluoro-4-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide

2-bromo-3-fluoro-4-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide (PubChem CID 107537096) has the molecular formula C15H14BrFN2S and a molecular weight of 353.26 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide
PubChem CID107537096
Molecular FormulaC15H14BrFN2S
Molecular Weight353.26 g/mol
Exact Mass352.00
IUPAC Name2-bromo-3-fluoro-4-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCc2cccc(C)c2)c(F)c1Br
InChIInChI=1S/C15H14BrFN2S/c1-9-3-2-4-10(7-9)8-20-12-6-5-11(15(18)19)13(16)14(12)17/h2-7H,8H2,1H3,(H3,18,19)
InChIKeyAOFUQPYPJHOMCJ-UHFFFAOYSA-N
XLogP4.47
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-fluoro-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
CID 107537084
2-benzylsulfanyl-4-methylbenzenecarboximidamide
CID 62307832
2-bromo-3-fluoro-4-methylsulfanylbenzenecarboximidamide
CID 107537083
5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 63291473
3-chloro-2-[(3-methylphenyl)methylsulfanyl]pyridine-4-carboximidamide
CID 107060952
4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 62770754
4-bromo-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide
CID 114905110
2-bromo-3-fluoro-4-(2-methoxyphenyl)sulfanylbenzenecarboximidamide
CID 107537085
2-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzenecarboximidamide
CID 107537092
5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide
CID 65340490
(3-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 47109162
2-bromo-3-fluoro-4-(2-methoxy-4-methylphenoxy)benzenecarboximidamide
CID 107536673

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-4-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide (CID 107537096) is 2-bromo-3-fluoro-4-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(SCc2cccc(C)c2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide?
The InChIKey is AOFUQPYPJHOMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2S/c1-9-3-2-4-10(7-9)8-20-12-6-5-11(15(18)19)13(16)14(12)17/h2-7H,8H2,1H3,(H3,18,19).
What are the key properties of 2-bromo-3-fluoro-4-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide?
2-bromo-3-fluoro-4-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide has a molecular weight of 353.26 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide is sourced from PubChem (CID 107537096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).