1-ethyl-2-(2-thiophen-2-ylethyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine

C17H22F3N5S — CID 111350514

IUPAC1-ethyl-2-(2-thiophen-2-ylethyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
SMILESCCN/C(=N\CCc1cccs1)NCCNc1ncccc1C(F)(F)F
InChIInChI=1S/C17H22F3N5S/c1-2-21-16(24-9-7-13-5-4-12-26-13)25-11-10-23-15-14(17(18,19)20)6-3-8-22-15/h3-6,8,12H,2,7,9-11H2,1H3,(H,22,23)(H2,21,24,25)
InChIKeyKTGDHYGCHRDUKD-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.37
Rot. Bonds8

About 1-ethyl-2-(2-thiophen-2-ylethyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine

1-ethyl-2-(2-thiophen-2-ylethyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine (PubChem CID 111350514) has the molecular formula C17H22F3N5S and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-ethyl-2-(2-thiophen-2-ylethyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-thiophen-2-ylethyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
PubChem CID111350514
Molecular FormulaC17H22F3N5S
Molecular Weight385.46 g/mol
Exact Mass385.15
IUPAC Name1-ethyl-2-(2-thiophen-2-ylethyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
SMILESCCN/C(=N\CCc1cccs1)NCCNc1ncccc1C(F)(F)F
InChIInChI=1S/C17H22F3N5S/c1-2-21-16(24-9-7-13-5-4-12-26-13)25-11-10-23-15-14(17(18,19)20)6-3-8-22-15/h3-6,8,12H,2,7,9-11H2,1H3,(H,22,23)(H2,21,24,25)
InChIKeyKTGDHYGCHRDUKD-UHFFFAOYSA-N
XLogP3.37
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.37
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-benzyl-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 110953064
2-(3-ethoxypropyl)-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111223842
1-ethyl-3-prop-2-ynyl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 136921909
2-thiophen-2-yl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide
CID 51090526
1-ethyl-2-(furan-2-ylmethyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 110937755
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111534697
1-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111349875
1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111650669
N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]thiophene-2-carboxamide
CID 131963289
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111850973
N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111351181

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-thiophen-2-ylethyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-thiophen-2-ylethyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine (CID 111350514) is 1-ethyl-2-(2-thiophen-2-ylethyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-thiophen-2-ylethyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-thiophen-2-ylethyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine is CCN/C(=N\CCc1cccs1)NCCNc1ncccc1C(F)(F)F.
What is the InChIKey of 1-ethyl-2-(2-thiophen-2-ylethyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine?
The InChIKey is KTGDHYGCHRDUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5S/c1-2-21-16(24-9-7-13-5-4-12-26-13)25-11-10-23-15-14(17(18,19)20)6-3-8-22-15/h3-6,8,12H,2,7,9-11H2,1H3,(H,22,23)(H2,21,24,25).
What are the key properties of 1-ethyl-2-(2-thiophen-2-ylethyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine?
1-ethyl-2-(2-thiophen-2-ylethyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine has a molecular weight of 385.46 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-thiophen-2-ylethyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine is sourced from PubChem (CID 111350514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).