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

C15H17BrFN3OS — CID 135159675

IUPACN'-[1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide
SMILESCOC(C)N/C(=N\C(C)c1ccc(F)cc1Br)c1nccs1
InChIInChI=1S/C15H17BrFN3OS/c1-9(12-5-4-11(17)8-13(12)16)19-14(20-10(2)21-3)15-18-6-7-22-15/h4-10H,1-3H3,(H,19,20)
InChIKeyRPRAGMZBWXTSKZ-UHFFFAOYSA-N
MW386.29 g/mol
LogP4.13
Rot. Bonds5

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

N'-[1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide (PubChem CID 135159675) has the molecular formula C15H17BrFN3OS and a molecular weight of 386.29 g/mol. Its IUPAC name is N'-[1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide.

Molecular Properties

Compound NameN'-[1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide
PubChem CID135159675
Molecular FormulaC15H17BrFN3OS
Molecular Weight386.29 g/mol
Exact Mass385.03
IUPAC NameN'-[1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide
SMILESCOC(C)N/C(=N\C(C)c1ccc(F)cc1Br)c1nccs1
InChIInChI=1S/C15H17BrFN3OS/c1-9(12-5-4-11(17)8-13(12)16)19-14(20-10(2)21-3)15-18-6-7-22-15/h4-10H,1-3H3,(H,19,20)
InChIKeyRPRAGMZBWXTSKZ-UHFFFAOYSA-N
XLogP4.13
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide?
The IUPAC name of N'-[1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide (CID 135159675) is N'-[1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide.
What is the SMILES notation for N'-[1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide?
The canonical SMILES for N'-[1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide is COC(C)N/C(=N\C(C)c1ccc(F)cc1Br)c1nccs1.
What is the InChIKey of N'-[1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide?
The InChIKey is RPRAGMZBWXTSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3OS/c1-9(12-5-4-11(17)8-13(12)16)19-14(20-10(2)21-3)15-18-6-7-22-15/h4-10H,1-3H3,(H,19,20).
What are the key properties of N'-[1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide?
N'-[1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide has a molecular weight of 386.29 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide is sourced from PubChem (CID 135159675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).