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

C22H28Br2N2S — CID 127035294

IUPACN-benzyl-5-(bromomethyl)-N-[(4-tert-butylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
SMILESBr.CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1
InChIInChI=1S/C22H27BrN2S.BrH/c1-22(2,3)19-11-9-18(10-12-19)16-25(15-17-7-5-4-6-8-17)21-24-14-20(13-23)26-21;/h4-12,20H,13-16H2,1-3H3;1H
InChIKeyNVNFMGZZNJBVDZ-UHFFFAOYSA-N
MW512.36 g/mol
LogP6.43
Rot. Bonds5

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

N-benzyl-5-(bromomethyl)-N-[(4-tert-butylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide (PubChem CID 127035294) has the molecular formula C22H28Br2N2S and a molecular weight of 512.36 g/mol. Its IUPAC name is N-benzyl-5-(bromomethyl)-N-[(4-tert-butylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide.

Molecular Properties

Compound NameN-benzyl-5-(bromomethyl)-N-[(4-tert-butylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
PubChem CID127035294
Molecular FormulaC22H28Br2N2S
Molecular Weight512.36 g/mol
Exact Mass510.03
IUPAC NameN-benzyl-5-(bromomethyl)-N-[(4-tert-butylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
SMILESBr.CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1
InChIInChI=1S/C22H27BrN2S.BrH/c1-22(2,3)19-11-9-18(10-12-19)16-25(15-17-7-5-4-6-8-17)21-24-14-20(13-23)26-21;/h4-12,20H,13-16H2,1-3H3;1H
InChIKeyNVNFMGZZNJBVDZ-UHFFFAOYSA-N
XLogP6.43
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.36
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-benzyl-5-(bromomethyl)-N-[(4-tert-butylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(bromomethyl)-N-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
CID 127034817
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
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
ethyl N'-allyl-N,N-dibenzylimidothiocarbamate
CID 3576753

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(bromomethyl)-N-[(4-tert-butylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide?
The IUPAC name of N-benzyl-5-(bromomethyl)-N-[(4-tert-butylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide (CID 127035294) is N-benzyl-5-(bromomethyl)-N-[(4-tert-butylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide.
What is the SMILES notation for N-benzyl-5-(bromomethyl)-N-[(4-tert-butylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide?
The canonical SMILES for N-benzyl-5-(bromomethyl)-N-[(4-tert-butylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide is Br.CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1.
What is the InChIKey of N-benzyl-5-(bromomethyl)-N-[(4-tert-butylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide?
The InChIKey is NVNFMGZZNJBVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2S.BrH/c1-22(2,3)19-11-9-18(10-12-19)16-25(15-17-7-5-4-6-8-17)21-24-14-20(13-23)26-21;/h4-12,20H,13-16H2,1-3H3;1H.
What are the key properties of N-benzyl-5-(bromomethyl)-N-[(4-tert-butylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide?
N-benzyl-5-(bromomethyl)-N-[(4-tert-butylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide has a molecular weight of 512.36 g/mol, XLogP of 6.43, 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-tert-butylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide is sourced from PubChem (CID 127035294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).