2-bromo-4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide

C13H8BrCl2FN2S — CID 107537045

IUPAC2-bromo-4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2cc(Cl)ccc2Cl)c(F)c1Br
InChIInChI=1S/C13H8BrCl2FN2S/c14-11-7(13(18)19)2-4-9(12(11)17)20-10-5-6(15)1-3-8(10)16/h1-5H,(H3,18,19)
InChIKeyYDQVKPHXHMEOHL-UHFFFAOYSA-N
MW394.10 g/mol
LogP5.33
Rot. Bonds3

About 2-bromo-4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide

2-bromo-4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide (PubChem CID 107537045) has the molecular formula C13H8BrCl2FN2S and a molecular weight of 394.10 g/mol. Its IUPAC name is 2-bromo-4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide
PubChem CID107537045
Molecular FormulaC13H8BrCl2FN2S
Molecular Weight394.10 g/mol
Exact Mass391.90
IUPAC Name2-bromo-4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2cc(Cl)ccc2Cl)c(F)c1Br
InChIInChI=1S/C13H8BrCl2FN2S/c14-11-7(13(18)19)2-4-9(12(11)17)20-10-5-6(15)1-3-8(10)16/h1-5H,(H3,18,19)
InChIKeyYDQVKPHXHMEOHL-UHFFFAOYSA-N
XLogP5.33
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.10
LogP ≤ 55.33
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-methylsulfanylbenzenecarboximidamide
CID 107537083
3-chloro-4-(2,5-dichlorophenyl)sulfanylbenzenecarboximidamide
CID 55223593
2-bromo-3-fluoro-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
CID 107537084
4-chloro-2-(3,4-difluorophenyl)sulfanylbenzenecarboximidamide
CID 55180228
2-bromo-3-fluoro-4-(2-methoxyphenyl)sulfanylbenzenecarboximidamide
CID 107537085
4-chloro-2-(2,5-dimethylphenyl)sulfanylbenzenecarboximidamide
CID 63093373
4-chloro-2-(4-methylphenyl)sulfanylbenzenecarboximidamide
CID 55179845
2-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzenecarboximidamide
CID 107537092
2-(2-bromophenyl)sulfanyl-5-chlorobenzenecarboximidamide
CID 62494952
2-bromo-3-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide
CID 107537067
4-chloro-2,3-difluorobenzenecarboximidamide
CID 174975357
2-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-fluorobenzenecarboximidamide
CID 107537123

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide?
The IUPAC name of 2-bromo-4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide (CID 107537045) is 2-bromo-4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide?
The canonical SMILES for 2-bromo-4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(Sc2cc(Cl)ccc2Cl)c(F)c1Br.
What is the InChIKey of 2-bromo-4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide?
The InChIKey is YDQVKPHXHMEOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2FN2S/c14-11-7(13(18)19)2-4-9(12(11)17)20-10-5-6(15)1-3-8(10)16/h1-5H,(H3,18,19).
What are the key properties of 2-bromo-4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide?
2-bromo-4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide has a molecular weight of 394.10 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 107537045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).