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

C13H13BrFN3S — CID 126757166

IUPACN-[1-(2-bromo-4-fluorophenyl)ethyl]-N'-methyl-1,3-thiazole-2-carboximidamide
SMILESC/N=C(/NC(C)c1ccc(F)cc1Br)c1nccs1
InChIInChI=1S/C13H13BrFN3S/c1-8(10-4-3-9(15)7-11(10)14)18-12(16-2)13-17-5-6-19-13/h3-8H,1-2H3,(H,16,18)
InChIKeyLCWVOBDIZGQKAH-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.77
Rot. Bonds3

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

N-[1-(2-bromo-4-fluorophenyl)ethyl]-N'-methyl-1,3-thiazole-2-carboximidamide (PubChem CID 126757166) has the molecular formula C13H13BrFN3S and a molecular weight of 342.24 g/mol. Its IUPAC name is N-[1-(2-bromo-4-fluorophenyl)ethyl]-N'-methyl-1,3-thiazole-2-carboximidamide.

Molecular Properties

Compound NameN-[1-(2-bromo-4-fluorophenyl)ethyl]-N'-methyl-1,3-thiazole-2-carboximidamide
PubChem CID126757166
Molecular FormulaC13H13BrFN3S
Molecular Weight342.24 g/mol
Exact Mass341.00
IUPAC NameN-[1-(2-bromo-4-fluorophenyl)ethyl]-N'-methyl-1,3-thiazole-2-carboximidamide
SMILESC/N=C(/NC(C)c1ccc(F)cc1Br)c1nccs1
InChIInChI=1S/C13H13BrFN3S/c1-8(10-4-3-9(15)7-11(10)14)18-12(16-2)13-17-5-6-19-13/h3-8H,1-2H3,(H,16,18)
InChIKeyLCWVOBDIZGQKAH-UHFFFAOYSA-N
XLogP3.77
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.77
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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Related Compounds

2-[4-(2-Bromo-4-fluorophenyl)-5-iodo-6-methyl-1,4-dihydropyrimidin-2-yl]-1,3-thiazole
CID 137659639
2-(2-bromophenyl)-2-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 97104486
(1S)-1-(4-bromophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 97319640
(1R)-1-(4-bromophenyl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]ethanamine
CID 121532865
2-(2-bromophenyl)-N-(1,3-thiazol-2-ylmethyl)propan-2-amine
CID 121588895
2-[4-(2-Bromo-4-fluorophenyl)-1,4-dihydropyrimidin-2-yl]-1,3-thiazole
CID 123701121
6-(3,4-Difluorophenyl)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-5-imine
CID 123708094
2-[6-(2-Bromo-4-fluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]-1,3-thiazole
CID 123819344
N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-N'-methyl-1,3-thiazole-2-carboximidamide
CID 126603452
N'-[1-(2-bromo-4-fluorophenyl)propyl]-N,N-dimethyl-1,3-thiazole-2-carboximidamide
CID 126756638
2-[(4R)-4-(2-bromo-4-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl]-1,3-thiazole
CID 126756639
N'-[(1R)-1-(2-bromo-4-fluorophenyl)propyl]-N,N-dimethyl-1,3-thiazole-2-carboximidamide
CID 126756642

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-4-fluorophenyl)ethyl]-N'-methyl-1,3-thiazole-2-carboximidamide?
The IUPAC name of N-[1-(2-bromo-4-fluorophenyl)ethyl]-N'-methyl-1,3-thiazole-2-carboximidamide (CID 126757166) is N-[1-(2-bromo-4-fluorophenyl)ethyl]-N'-methyl-1,3-thiazole-2-carboximidamide.
What is the SMILES notation for N-[1-(2-bromo-4-fluorophenyl)ethyl]-N'-methyl-1,3-thiazole-2-carboximidamide?
The canonical SMILES for N-[1-(2-bromo-4-fluorophenyl)ethyl]-N'-methyl-1,3-thiazole-2-carboximidamide is C/N=C(/NC(C)c1ccc(F)cc1Br)c1nccs1.
What is the InChIKey of N-[1-(2-bromo-4-fluorophenyl)ethyl]-N'-methyl-1,3-thiazole-2-carboximidamide?
The InChIKey is LCWVOBDIZGQKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3S/c1-8(10-4-3-9(15)7-11(10)14)18-12(16-2)13-17-5-6-19-13/h3-8H,1-2H3,(H,16,18).
What are the key properties of N-[1-(2-bromo-4-fluorophenyl)ethyl]-N'-methyl-1,3-thiazole-2-carboximidamide?
N-[1-(2-bromo-4-fluorophenyl)ethyl]-N'-methyl-1,3-thiazole-2-carboximidamide has a molecular weight of 342.24 g/mol, XLogP of 3.77, 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]-N'-methyl-1,3-thiazole-2-carboximidamide is sourced from PubChem (CID 126757166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).