5-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzenecarboximidamide

C13H9BrF3N3S — CID 114893602

IUPAC5-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H9BrF3N3S/c14-8-2-3-10(9(5-8)12(18)19)21-11-4-1-7(6-20-11)13(15,16)17/h1-6H,(H3,18,19)
InChIKeyCKSIQXZVZXYOAL-UHFFFAOYSA-N
MW376.20 g/mol
LogP4.30
Rot. Bonds3

About 5-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzenecarboximidamide

5-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzenecarboximidamide (PubChem CID 114893602) has the molecular formula C13H9BrF3N3S and a molecular weight of 376.20 g/mol. Its IUPAC name is 5-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzenecarboximidamide
PubChem CID114893602
Molecular FormulaC13H9BrF3N3S
Molecular Weight376.20 g/mol
Exact Mass374.97
IUPAC Name5-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H9BrF3N3S/c14-8-2-3-10(9(5-8)12(18)19)21-11-4-1-7(6-20-11)13(15,16)17/h1-6H,(H3,18,19)
InChIKeyCKSIQXZVZXYOAL-UHFFFAOYSA-N
XLogP4.30
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 54.30
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'}

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Related Compounds

2-pyridin-2-ylsulfanyl-5-(trifluoromethyl)benzenecarboximidamide
CID 43153741
5-bromo-2-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide
CID 106922788
4-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzaldehyde
CID 63803366
5-bromo-2-(4-methylphenyl)sulfanylbenzenecarboximidamide
CID 114893594
[3-bromo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methanamine
CID 82809594
2-(1-methylimidazol-2-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide
CID 43153739
5-bromo-2-(4-propan-2-ylphenyl)sulfanylbenzenecarboximidamide
CID 114893597
5-bromo-2-(2,5-dimethylphenyl)sulfanylbenzenecarboximidamide
CID 114893614
[5-fluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methanamine
CID 63673671
2-[3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanamine
CID 63817914
4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1H-pyrazol-5-amine
CID 78969097
5-bromo-2-(1-cyclopentyltetrazol-5-yl)sulfanylbenzenecarboximidamide
CID 114893606

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzenecarboximidamide?
The IUPAC name of 5-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzenecarboximidamide (CID 114893602) is 5-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzenecarboximidamide.
What is the SMILES notation for 5-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzenecarboximidamide?
The canonical SMILES for 5-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzenecarboximidamide is [H]/N=C(\N)c1cc(Br)ccc1Sc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 5-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzenecarboximidamide?
The InChIKey is CKSIQXZVZXYOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N3S/c14-8-2-3-10(9(5-8)12(18)19)21-11-4-1-7(6-20-11)13(15,16)17/h1-6H,(H3,18,19).
What are the key properties of 5-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzenecarboximidamide?
5-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzenecarboximidamide has a molecular weight of 376.20 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzenecarboximidamide is sourced from PubChem (CID 114893602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).