1-ethyl-2-(thiophen-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C16H18F3N3S — CID 111267309

IUPAC1-ethyl-2-(thiophen-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3N3S/c1-2-20-15(22-10-13-6-7-23-11-13)21-9-12-4-3-5-14(8-12)16(17,18)19/h3-8,11H,2,9-10H2,1H3,(H2,20,21,22)
InChIKeyWQDJUZACLADWFM-UHFFFAOYSA-N
MW341.40 g/mol
LogP4.02
Rot. Bonds5

About 1-ethyl-2-(thiophen-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

1-ethyl-2-(thiophen-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111267309) has the molecular formula C16H18F3N3S and a molecular weight of 341.40 g/mol. Its IUPAC name is 1-ethyl-2-(thiophen-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(thiophen-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111267309
Molecular FormulaC16H18F3N3S
Molecular Weight341.40 g/mol
Exact Mass341.12
IUPAC Name1-ethyl-2-(thiophen-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3N3S/c1-2-20-15(22-10-13-6-7-23-11-13)21-9-12-4-3-5-14(8-12)16(17,18)19/h3-8,11H,2,9-10H2,1H3,(H2,20,21,22)
InChIKeyWQDJUZACLADWFM-UHFFFAOYSA-N
XLogP4.02
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939486
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939274
1-[(3-ethoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939352
1-ethyl-3-[(3-propoxyphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939502
3-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111267750
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111853428
N-tert-butyl-3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111941422
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584
1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111152142
1-ethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267486
1-ethyl-3-(1H-pyrazol-5-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267668
N-ethyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111939556

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(thiophen-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-(thiophen-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111267309) is 1-ethyl-2-(thiophen-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(thiophen-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-(thiophen-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccsc1)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-ethyl-2-(thiophen-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is WQDJUZACLADWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3S/c1-2-20-15(22-10-13-6-7-23-11-13)21-9-12-4-3-5-14(8-12)16(17,18)19/h3-8,11H,2,9-10H2,1H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-(thiophen-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-ethyl-2-(thiophen-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 341.40 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(thiophen-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111267309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).