2-bromo-3-fluoro-4-(3-methylphenyl)sulfanylbenzenecarboximidamide

C14H12BrFN2S — CID 107537084

IUPAC2-bromo-3-fluoro-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2cccc(C)c2)c(F)c1Br
InChIInChI=1S/C14H12BrFN2S/c1-8-3-2-4-9(7-8)19-11-6-5-10(14(17)18)12(15)13(11)16/h2-7H,1H3,(H3,17,18)
InChIKeyZIZAIHCCFDPKKA-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.33
Rot. Bonds3

About 2-bromo-3-fluoro-4-(3-methylphenyl)sulfanylbenzenecarboximidamide

2-bromo-3-fluoro-4-(3-methylphenyl)sulfanylbenzenecarboximidamide (PubChem CID 107537084) has the molecular formula C14H12BrFN2S and a molecular weight of 339.23 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(3-methylphenyl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
PubChem CID107537084
Molecular FormulaC14H12BrFN2S
Molecular Weight339.23 g/mol
Exact Mass337.99
IUPAC Name2-bromo-3-fluoro-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2cccc(C)c2)c(F)c1Br
InChIInChI=1S/C14H12BrFN2S/c1-8-3-2-4-9(7-8)19-11-6-5-10(14(17)18)12(15)13(11)16/h2-7H,1H3,(H3,17,18)
InChIKeyZIZAIHCCFDPKKA-UHFFFAOYSA-N
XLogP4.33
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 54.33
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)methylsulfanyl]benzenecarboximidamide
CID 107537096
2-bromo-3-fluoro-4-methylsulfanylbenzenecarboximidamide
CID 107537083
2-bromo-3-fluoro-4-(2-methoxyphenyl)sulfanylbenzenecarboximidamide
CID 107537085
2-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzenecarboximidamide
CID 107537092
2-(3-methoxyphenyl)sulfanyl-4-methylbenzenecarboximidamide
CID 62306987
2-bromo-4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide
CID 107537045
3-methyl-2-(3-methylphenyl)sulfanylbenzenecarboximidamide
CID 107111029
2-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-fluorobenzenecarboximidamide
CID 107537123
2-bromo-3-fluoro-4-(2-methoxy-4-methylphenoxy)benzenecarboximidamide
CID 107536673
5-bromo-2-(4-methylphenyl)sulfanylbenzenecarboximidamide
CID 114893594
2-(2-fluorophenyl)sulfanyl-4-methylbenzenecarboximidamide
CID 62306806
2-bromo-4-(3,4-dimethylphenyl)sulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536968

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(3-methylphenyl)sulfanylbenzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-4-(3-methylphenyl)sulfanylbenzenecarboximidamide (CID 107537084) is 2-bromo-3-fluoro-4-(3-methylphenyl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-(3-methylphenyl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-4-(3-methylphenyl)sulfanylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(Sc2cccc(C)c2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(3-methylphenyl)sulfanylbenzenecarboximidamide?
The InChIKey is ZIZAIHCCFDPKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2S/c1-8-3-2-4-9(7-8)19-11-6-5-10(14(17)18)12(15)13(11)16/h2-7H,1H3,(H3,17,18).
What are the key properties of 2-bromo-3-fluoro-4-(3-methylphenyl)sulfanylbenzenecarboximidamide?
2-bromo-3-fluoro-4-(3-methylphenyl)sulfanylbenzenecarboximidamide has a molecular weight of 339.23 g/mol, XLogP of 4.33, 3 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)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 107537084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).