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

C15H17BrFN3S — CID 126756642

IUPACN'-[(1R)-1-(2-bromo-4-fluorophenyl)propyl]-N,N-dimethyl-1,3-thiazole-2-carboximidamide
SMILESCC[C@@H](/N=C(/c1nccs1)N(C)C)c1ccc(F)cc1Br
InChIInChI=1S/C15H17BrFN3S/c1-4-13(11-6-5-10(17)9-12(11)16)19-14(20(2)3)15-18-7-8-21-15/h5-9,13H,4H2,1-3H3/b19-14-/t13-/m1/s1
InChIKeyDKLSNAPXDLSBTH-ZDKYXOAUSA-N
MW370.29 g/mol
LogP4.50
Rot. Bonds4

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

N'-[(1R)-1-(2-bromo-4-fluorophenyl)propyl]-N,N-dimethyl-1,3-thiazole-2-carboximidamide (PubChem CID 126756642) has the molecular formula C15H17BrFN3S and a molecular weight of 370.29 g/mol. Its IUPAC name is N'-[(1R)-1-(2-bromo-4-fluorophenyl)propyl]-N,N-dimethyl-1,3-thiazole-2-carboximidamide.

Molecular Properties

Compound NameN'-[(1R)-1-(2-bromo-4-fluorophenyl)propyl]-N,N-dimethyl-1,3-thiazole-2-carboximidamide
PubChem CID126756642
Molecular FormulaC15H17BrFN3S
Molecular Weight370.29 g/mol
Exact Mass369.03
IUPAC NameN'-[(1R)-1-(2-bromo-4-fluorophenyl)propyl]-N,N-dimethyl-1,3-thiazole-2-carboximidamide
SMILESCC[C@@H](/N=C(/c1nccs1)N(C)C)c1ccc(F)cc1Br
InChIInChI=1S/C15H17BrFN3S/c1-4-13(11-6-5-10(17)9-12(11)16)19-14(20(2)3)15-18-7-8-21-15/h5-9,13H,4H2,1-3H3/b19-14-/t13-/m1/s1
InChIKeyDKLSNAPXDLSBTH-ZDKYXOAUSA-N
XLogP4.50
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 54.50
H-Bond Donors ≤ 50
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'-[(1R)-1-(2-bromo-4-fluorophenyl)propyl]-N,N-dimethyl-1,3-thiazole-2-carboximidamide?
The IUPAC name of N'-[(1R)-1-(2-bromo-4-fluorophenyl)propyl]-N,N-dimethyl-1,3-thiazole-2-carboximidamide (CID 126756642) is N'-[(1R)-1-(2-bromo-4-fluorophenyl)propyl]-N,N-dimethyl-1,3-thiazole-2-carboximidamide.
What is the SMILES notation for N'-[(1R)-1-(2-bromo-4-fluorophenyl)propyl]-N,N-dimethyl-1,3-thiazole-2-carboximidamide?
The canonical SMILES for N'-[(1R)-1-(2-bromo-4-fluorophenyl)propyl]-N,N-dimethyl-1,3-thiazole-2-carboximidamide is CC[C@@H](/N=C(/c1nccs1)N(C)C)c1ccc(F)cc1Br.
What is the InChIKey of N'-[(1R)-1-(2-bromo-4-fluorophenyl)propyl]-N,N-dimethyl-1,3-thiazole-2-carboximidamide?
The InChIKey is DKLSNAPXDLSBTH-ZDKYXOAUSA-N. The full InChI is InChI=1S/C15H17BrFN3S/c1-4-13(11-6-5-10(17)9-12(11)16)19-14(20(2)3)15-18-7-8-21-15/h5-9,13H,4H2,1-3H3/b19-14-/t13-/m1/s1.
What are the key properties of N'-[(1R)-1-(2-bromo-4-fluorophenyl)propyl]-N,N-dimethyl-1,3-thiazole-2-carboximidamide?
N'-[(1R)-1-(2-bromo-4-fluorophenyl)propyl]-N,N-dimethyl-1,3-thiazole-2-carboximidamide has a molecular weight of 370.29 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R)-1-(2-bromo-4-fluorophenyl)propyl]-N,N-dimethyl-1,3-thiazole-2-carboximidamide is sourced from PubChem (CID 126756642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).