N-benzyl-5-(bromomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide

C19H22Br2N2S — CID 127037227

IUPACN-benzyl-5-(bromomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
SMILESBr.CC(c1ccccc1)N(Cc1ccccc1)C1=NCC(CBr)S1
InChIInChI=1S/C19H21BrN2S.BrH/c1-15(17-10-6-3-7-11-17)22(14-16-8-4-2-5-9-16)19-21-13-18(12-20)23-19;/h2-11,15,18H,12-14H2,1H3;1H
InChIKeyBPNNKKLEAUJXKE-UHFFFAOYSA-N
MW470.27 g/mol
LogP5.69
Rot. Bonds5

About N-benzyl-5-(bromomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide

N-benzyl-5-(bromomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide (PubChem CID 127037227) has the molecular formula C19H22Br2N2S and a molecular weight of 470.27 g/mol. Its IUPAC name is N-benzyl-5-(bromomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide.

Molecular Properties

Compound NameN-benzyl-5-(bromomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
PubChem CID127037227
Molecular FormulaC19H22Br2N2S
Molecular Weight470.27 g/mol
Exact Mass467.99
IUPAC NameN-benzyl-5-(bromomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
SMILESBr.CC(c1ccccc1)N(Cc1ccccc1)C1=NCC(CBr)S1
InChIInChI=1S/C19H21BrN2S.BrH/c1-15(17-10-6-3-7-11-17)22(14-16-8-4-2-5-9-16)19-21-13-18(12-20)23-19;/h2-11,15,18H,12-14H2,1H3;1H
InChIKeyBPNNKKLEAUJXKE-UHFFFAOYSA-N
XLogP5.69
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.27
LogP ≤ 55.69
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
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
(9E)-9-benzylidene-3-methyl-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 56969024
Pseudourea, 1,3-dibenzyl-2-ethyl-2-thio-, hydrobromide
CID 203314
ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrobromide
CID 44582557
N,N-dibenzyl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
CID 45927209
N,N-dibenzyl-5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
CID 45927211
N-benzyl-5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
CID 127037033
N-benzyl-5-(iodomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
CID 127037228
N-benzyl-5-(bromomethyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
CID 127037352

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(bromomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide?
The IUPAC name of N-benzyl-5-(bromomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide (CID 127037227) is N-benzyl-5-(bromomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide.
What is the SMILES notation for N-benzyl-5-(bromomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide?
The canonical SMILES for N-benzyl-5-(bromomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide is Br.CC(c1ccccc1)N(Cc1ccccc1)C1=NCC(CBr)S1.
What is the InChIKey of N-benzyl-5-(bromomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide?
The InChIKey is BPNNKKLEAUJXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2S.BrH/c1-15(17-10-6-3-7-11-17)22(14-16-8-4-2-5-9-16)19-21-13-18(12-20)23-19;/h2-11,15,18H,12-14H2,1H3;1H.
What are the key properties of N-benzyl-5-(bromomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide?
N-benzyl-5-(bromomethyl)-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide has a molecular weight of 470.27 g/mol, XLogP of 5.69, 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-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide is sourced from PubChem (CID 127037227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).