5-(bromomethyl)-N-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide

C17H18Br2ClN3S — CID 127037229

IUPAC5-(bromomethyl)-N-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
SMILESBr.Clc1ccc(CN(Cc2cccnc2)C2=NCC(CBr)S2)cc1
InChIInChI=1S/C17H17BrClN3S.BrH/c18-8-16-10-21-17(23-16)22(12-14-2-1-7-20-9-14)11-13-3-5-15(19)6-4-13;/h1-7,9,16H,8,10-12H2;1H
InChIKeyHJSWMBMNDHEZQX-UHFFFAOYSA-N
MW491.68 g/mol
LogP5.18
Rot. Bonds5

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

5-(bromomethyl)-N-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide (PubChem CID 127037229) has the molecular formula C17H18Br2ClN3S and a molecular weight of 491.68 g/mol. Its IUPAC name is 5-(bromomethyl)-N-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide.

Molecular Properties

Compound Name5-(bromomethyl)-N-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
PubChem CID127037229
Molecular FormulaC17H18Br2ClN3S
Molecular Weight491.68 g/mol
Exact Mass488.93
IUPAC Name5-(bromomethyl)-N-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
SMILESBr.Clc1ccc(CN(Cc2cccnc2)C2=NCC(CBr)S2)cc1
InChIInChI=1S/C17H17BrClN3S.BrH/c18-8-16-10-21-17(23-16)22(12-14-2-1-7-20-9-14)11-13-3-5-15(19)6-4-13;/h1-7,9,16H,8,10-12H2;1H
InChIKeyHJSWMBMNDHEZQX-UHFFFAOYSA-N
XLogP5.18
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-((6-Chloropyridin-3-yl)methyl)-1,3-thiazolidin-2-ylidene)cyanamide
CID 115224
Thiacloprid Olefin
CID 14279657
N-[(4-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
CID 127037371
3-Pyridinemethanamine, N-(2,4-dichlorophenyl)-N-(4,5-dihydro-2-thiazolyl)-
CID 163582
3-Pyridinemethanamine, N-(4-chlorophenyl)-N-(4,5-dihydro-2-thiazolyl)-
CID 163583
(Z)-4-(4-chlorophenyl)-3-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-imine
CID 137634074
(Z)-4-(4-chlorophenyl)-3-phenyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-imine
CID 137642518
[3-[(6-Chloropyridin-3-yl)methyl]-4,4,5,5-tetradeuterio-1,3-thiazolidin-2-ylidene]cyanamide
CID 131668399
5-(bromomethyl)-N-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
CID 127037372
N-[(2-chlorophenyl)methyl]-5-(iodomethyl)-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
CID 127037373
(Z)-4-(2,4-dichlorophenyl)-3-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-imine
CID 137642469
(2,4-dichlorophenyl)methyl N-(dimethylaminomethylidene)-N'-[1-(6-methyl-3-pyridinyl)ethylideneamino]carbamimidothioate
CID 2800210

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-N-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide?
The IUPAC name of 5-(bromomethyl)-N-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide (CID 127037229) is 5-(bromomethyl)-N-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide.
What is the SMILES notation for 5-(bromomethyl)-N-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide?
The canonical SMILES for 5-(bromomethyl)-N-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide is Br.Clc1ccc(CN(Cc2cccnc2)C2=NCC(CBr)S2)cc1.
What is the InChIKey of 5-(bromomethyl)-N-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide?
The InChIKey is HJSWMBMNDHEZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClN3S.BrH/c18-8-16-10-21-17(23-16)22(12-14-2-1-7-20-9-14)11-13-3-5-15(19)6-4-13;/h1-7,9,16H,8,10-12H2;1H.
What are the key properties of 5-(bromomethyl)-N-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide?
5-(bromomethyl)-N-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide has a molecular weight of 491.68 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-N-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide is sourced from PubChem (CID 127037229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).