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

C21H26Br2N2S — CID 127034817

IUPACN-benzyl-5-(bromomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
SMILESBr.CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1
InChIInChI=1S/C21H25BrN2S.BrH/c1-16(2)19-10-8-18(9-11-19)15-24(14-17-6-4-3-5-7-17)21-23-13-20(12-22)25-21;/h3-11,16,20H,12-15H2,1-2H3;1H
InChIKeyFBLYKJMVKIBMLM-UHFFFAOYSA-N
MW498.33 g/mol
LogP6.26
Rot. Bonds6

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

N-benzyl-5-(bromomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide (PubChem CID 127034817) has the molecular formula C21H26Br2N2S and a molecular weight of 498.33 g/mol. Its IUPAC name is N-benzyl-5-(bromomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide.

Molecular Properties

Compound NameN-benzyl-5-(bromomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
PubChem CID127034817
Molecular FormulaC21H26Br2N2S
Molecular Weight498.33 g/mol
Exact Mass496.02
IUPAC NameN-benzyl-5-(bromomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
SMILESBr.CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1
InChIInChI=1S/C21H25BrN2S.BrH/c1-16(2)19-10-8-18(9-11-19)15-24(14-17-6-4-3-5-7-17)21-23-13-20(12-22)25-21;/h3-11,16,20H,12-15H2,1-2H3;1H
InChIKeyFBLYKJMVKIBMLM-UHFFFAOYSA-N
XLogP6.26
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.33
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5-(bromomethyl)-N-[(4-tert-butylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
CID 127035294
N-benzyl-N-[(4-tert-butylphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
CID 127035295
ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrochloride
CID 20407621
ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydroiodide
CID 44582558
N-benzyl-5-(iodomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
CID 127036470
ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrobromide
CID 44582557
N,N-dibenzyl-5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
CID 45927211
N-benzyl-5-(bromomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
CID 127037227
N-benzyl-5-(bromomethyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
CID 127037352
3-methyl-5-(4-methylphenyl)-7-[(E)-2-(4-methylphenyl)ethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine
CID 162671969
1-Benzyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-4,5-dihydroimidazole;hydrochloride
CID 16667419
3-(4-t-Butylbenzyl)thiazolidin-2-ylidene-cyanamide
CID 145945647

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(bromomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide?
The IUPAC name of N-benzyl-5-(bromomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide (CID 127034817) is N-benzyl-5-(bromomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide.
What is the SMILES notation for N-benzyl-5-(bromomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide?
The canonical SMILES for N-benzyl-5-(bromomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide is Br.CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1.
What is the InChIKey of N-benzyl-5-(bromomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide?
The InChIKey is FBLYKJMVKIBMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2S.BrH/c1-16(2)19-10-8-18(9-11-19)15-24(14-17-6-4-3-5-7-17)21-23-13-20(12-22)25-21;/h3-11,16,20H,12-15H2,1-2H3;1H.
What are the key properties of N-benzyl-5-(bromomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide?
N-benzyl-5-(bromomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide has a molecular weight of 498.33 g/mol, XLogP of 6.26, 6 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-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide is sourced from PubChem (CID 127034817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).