N'-[1-(2-bromo-4-fluorophenyl)ethyl]-1,3-thiazole-2-carboximidamide

C12H11BrFN3S — CID 126756717

IUPACN'-[1-(2-bromo-4-fluorophenyl)ethyl]-1,3-thiazole-2-carboximidamide
SMILESCC(/N=C(\N)c1nccs1)c1ccc(F)cc1Br
InChIInChI=1S/C12H11BrFN3S/c1-7(9-3-2-8(14)6-10(9)13)17-11(15)12-16-4-5-18-12/h2-7H,1H3,(H2,15,17)
InChIKeyQLHDUNHALLRRPI-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.51
Rot. Bonds3

About N'-[1-(2-bromo-4-fluorophenyl)ethyl]-1,3-thiazole-2-carboximidamide

N'-[1-(2-bromo-4-fluorophenyl)ethyl]-1,3-thiazole-2-carboximidamide (PubChem CID 126756717) has the molecular formula C12H11BrFN3S and a molecular weight of 328.21 g/mol. Its IUPAC name is N'-[1-(2-bromo-4-fluorophenyl)ethyl]-1,3-thiazole-2-carboximidamide.

Molecular Properties

Compound NameN'-[1-(2-bromo-4-fluorophenyl)ethyl]-1,3-thiazole-2-carboximidamide
PubChem CID126756717
Molecular FormulaC12H11BrFN3S
Molecular Weight328.21 g/mol
Exact Mass326.98
IUPAC NameN'-[1-(2-bromo-4-fluorophenyl)ethyl]-1,3-thiazole-2-carboximidamide
SMILESCC(/N=C(\N)c1nccs1)c1ccc(F)cc1Br
InChIInChI=1S/C12H11BrFN3S/c1-7(9-3-2-8(14)6-10(9)13)17-11(15)12-16-4-5-18-12/h2-7H,1H3,(H2,15,17)
InChIKeyQLHDUNHALLRRPI-UHFFFAOYSA-N
XLogP3.51
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.51
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N'-[1-(2-bromo-4-fluorophenyl)ethyl]-1,3-thiazole-2-carboximidamide?
The IUPAC name of N'-[1-(2-bromo-4-fluorophenyl)ethyl]-1,3-thiazole-2-carboximidamide (CID 126756717) is N'-[1-(2-bromo-4-fluorophenyl)ethyl]-1,3-thiazole-2-carboximidamide.
What is the SMILES notation for N'-[1-(2-bromo-4-fluorophenyl)ethyl]-1,3-thiazole-2-carboximidamide?
The canonical SMILES for N'-[1-(2-bromo-4-fluorophenyl)ethyl]-1,3-thiazole-2-carboximidamide is CC(/N=C(\N)c1nccs1)c1ccc(F)cc1Br.
What is the InChIKey of N'-[1-(2-bromo-4-fluorophenyl)ethyl]-1,3-thiazole-2-carboximidamide?
The InChIKey is QLHDUNHALLRRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3S/c1-7(9-3-2-8(14)6-10(9)13)17-11(15)12-16-4-5-18-12/h2-7H,1H3,(H2,15,17).
What are the key properties of N'-[1-(2-bromo-4-fluorophenyl)ethyl]-1,3-thiazole-2-carboximidamide?
N'-[1-(2-bromo-4-fluorophenyl)ethyl]-1,3-thiazole-2-carboximidamide has a molecular weight of 328.21 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(2-bromo-4-fluorophenyl)ethyl]-1,3-thiazole-2-carboximidamide is sourced from PubChem (CID 126756717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).