N-benzyl-5-(bromomethyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide

C18H19Br2FN2S — CID 127037352

IUPACN-benzyl-5-(bromomethyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
SMILESBr.Fc1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1
InChIInChI=1S/C18H18BrFN2S.BrH/c19-10-17-11-21-18(23-17)22(12-14-4-2-1-3-5-14)13-15-6-8-16(20)9-7-15;/h1-9,17H,10-13H2;1H
InChIKeyYINGYWPXARMCEK-UHFFFAOYSA-N
MW474.24 g/mol
LogP5.27
Rot. Bonds5

About N-benzyl-5-(bromomethyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide

N-benzyl-5-(bromomethyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide (PubChem CID 127037352) has the molecular formula C18H19Br2FN2S and a molecular weight of 474.24 g/mol. Its IUPAC name is N-benzyl-5-(bromomethyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide.

Molecular Properties

Compound NameN-benzyl-5-(bromomethyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
PubChem CID127037352
Molecular FormulaC18H19Br2FN2S
Molecular Weight474.24 g/mol
Exact Mass471.96
IUPAC NameN-benzyl-5-(bromomethyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
SMILESBr.Fc1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1
InChIInChI=1S/C18H18BrFN2S.BrH/c19-10-17-11-21-18(23-17)22(12-14-4-2-1-3-5-14)13-15-6-8-16(20)9-7-15;/h1-9,17H,10-13H2;1H
InChIKeyYINGYWPXARMCEK-UHFFFAOYSA-N
XLogP5.27
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.24
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(bromomethyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide?
The IUPAC name of N-benzyl-5-(bromomethyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide (CID 127037352) is N-benzyl-5-(bromomethyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide.
What is the SMILES notation for N-benzyl-5-(bromomethyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide?
The canonical SMILES for N-benzyl-5-(bromomethyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide is Br.Fc1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1.
What is the InChIKey of N-benzyl-5-(bromomethyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide?
The InChIKey is YINGYWPXARMCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2S.BrH/c19-10-17-11-21-18(23-17)22(12-14-4-2-1-3-5-14)13-15-6-8-16(20)9-7-15;/h1-9,17H,10-13H2;1H.
What are the key properties of N-benzyl-5-(bromomethyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide?
N-benzyl-5-(bromomethyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide has a molecular weight of 474.24 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(bromomethyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide is sourced from PubChem (CID 127037352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).