1-[2-(3-bromophenoxy)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine

C17H23BrN4OS — CID 111531287

IUPAC1-[2-(3-bromophenoxy)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
SMILESCCc1cnc(CCN/C(=N\C)NCCOc2cccc(Br)c2)s1
InChIInChI=1S/C17H23BrN4OS/c1-3-15-12-22-16(24-15)7-8-20-17(19-2)21-9-10-23-14-6-4-5-13(18)11-14/h4-6,11-12H,3,7-10H2,1-2H3,(H2,19,20,21)
InChIKeyDBKFRDMCFXXLFF-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.25
Rot. Bonds8

About 1-[2-(3-bromophenoxy)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine

1-[2-(3-bromophenoxy)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine (PubChem CID 111531287) has the molecular formula C17H23BrN4OS and a molecular weight of 411.37 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
PubChem CID111531287
Molecular FormulaC17H23BrN4OS
Molecular Weight411.37 g/mol
Exact Mass410.08
IUPAC Name1-[2-(3-bromophenoxy)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
SMILESCCc1cnc(CCN/C(=N\C)NCCOc2cccc(Br)c2)s1
InChIInChI=1S/C17H23BrN4OS/c1-3-15-12-22-16(24-15)7-8-20-17(19-2)21-9-10-23-14-6-4-5-13(18)11-14/h4-6,11-12H,3,7-10H2,1-2H3,(H2,19,20,21)
InChIKeyDBKFRDMCFXXLFF-UHFFFAOYSA-N
XLogP3.25
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[2-(3-bromophenoxy)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine 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

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111532227
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111509984
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111532456
1-[(5-bromo-2-fluorophenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531611
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111532510
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111531851
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512833
1-[2-(3-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895518
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111531371
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532980
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111533283
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-naphthalen-1-ylethyl)guanidine
CID 111532979

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine (CID 111531287) is 1-[2-(3-bromophenoxy)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine is CCc1cnc(CCN/C(=N\C)NCCOc2cccc(Br)c2)s1.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
The InChIKey is DBKFRDMCFXXLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4OS/c1-3-15-12-22-16(24-15)7-8-20-17(19-2)21-9-10-23-14-6-4-5-13(18)11-14/h4-6,11-12H,3,7-10H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
1-[2-(3-bromophenoxy)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine has a molecular weight of 411.37 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111531287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).