1-[2-(4-chlorophenyl)ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine

C17H23ClN4S — CID 111196114

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine
SMILESCCc1nc(CCN/C(=N\C)NCCc2ccc(Cl)cc2)cs1
InChIInChI=1S/C17H23ClN4S/c1-3-16-22-15(12-23-16)9-11-21-17(19-2)20-10-8-13-4-6-14(18)7-5-13/h4-7,12H,3,8-11H2,1-2H3,(H2,19,20,21)
InChIKeyURDSNJSLOFGVFF-UHFFFAOYSA-N
MW350.92 g/mol
LogP3.31
Rot. Bonds7

About 1-[2-(4-chlorophenyl)ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine

1-[2-(4-chlorophenyl)ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine (PubChem CID 111196114) has the molecular formula C17H23ClN4S and a molecular weight of 350.92 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine
PubChem CID111196114
Molecular FormulaC17H23ClN4S
Molecular Weight350.92 g/mol
Exact Mass350.13
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine
SMILESCCc1nc(CCN/C(=N\C)NCCc2ccc(Cl)cc2)cs1
InChIInChI=1S/C17H23ClN4S/c1-3-16-22-15(12-23-16)9-11-21-17(19-2)20-10-8-13-4-6-14(18)7-5-13/h4-7,12H,3,8-11H2,1-2H3,(H2,19,20,21)
InChIKeyURDSNJSLOFGVFF-UHFFFAOYSA-N
XLogP3.31
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.92
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-dichlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111197489
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111832730
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361625
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111197400
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361624
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393694
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine
CID 111246933
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410174
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897346
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359411
3-[2-[[N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633896
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276454

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine (CID 111196114) is 1-[2-(4-chlorophenyl)ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine is CCc1nc(CCN/C(=N\C)NCCc2ccc(Cl)cc2)cs1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine?
The InChIKey is URDSNJSLOFGVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4S/c1-3-16-22-15(12-23-16)9-11-21-17(19-2)20-10-8-13-4-6-14(18)7-5-13/h4-7,12H,3,8-11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine?
1-[2-(4-chlorophenyl)ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine has a molecular weight of 350.92 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111196114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).