1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine

C16H21FN4S — CID 111845749

IUPAC1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCc1cnc(C)s1
InChIInChI=1S/C16H21FN4S/c1-4-18-16(21-10-14-9-19-12(3)22-14)20-8-13-6-5-11(2)15(17)7-13/h5-7,9H,4,8,10H2,1-3H3,(H2,18,20,21)
InChIKeyXSWWELYABZIINI-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.15
Rot. Bonds5

About 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine

1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine (PubChem CID 111845749) has the molecular formula C16H21FN4S and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
PubChem CID111845749
Molecular FormulaC16H21FN4S
Molecular Weight320.44 g/mol
Exact Mass320.15
IUPAC Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCc1cnc(C)s1
InChIInChI=1S/C16H21FN4S/c1-4-18-16(21-10-14-9-19-12(3)22-14)20-8-13-6-5-11(2)15(17)7-13/h5-7,9H,4,8,10H2,1-3H3,(H2,18,20,21)
InChIKeyXSWWELYABZIINI-UHFFFAOYSA-N
XLogP3.15
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.15
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-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111846809
1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 110954610
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111846498
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111846753
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111151762
1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111858088
1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411207
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111151761
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111197607
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111845031
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111846475
4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111844451

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine (CID 111845749) is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)c(F)c1)NCc1cnc(C)s1.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The InChIKey is XSWWELYABZIINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4S/c1-4-18-16(21-10-14-9-19-12(3)22-14)20-8-13-6-5-11(2)15(17)7-13/h5-7,9H,4,8,10H2,1-3H3,(H2,18,20,21).
What are the key properties of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine?
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine has a molecular weight of 320.44 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111845749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).