1-ethyl-2-(thiophen-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

C13H21F3IN3OS — CID 111258524

IUPAC1-ethyl-2-(thiophen-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCCCOCC(F)(F)F.I
InChIInChI=1S/C13H20F3N3OS.HI/c1-2-17-12(19-9-11-5-3-8-21-11)18-6-4-7-20-10-13(14,15)16;/h3,5,8H,2,4,6-7,9-10H2,1H3,(H2,17,18,19);1H
InChIKeyMQUYHZXDNDUCMZ-UHFFFAOYSA-N
MW451.30 g/mol
LogP3.39
Rot. Bonds8

About 1-ethyl-2-(thiophen-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-(thiophen-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111258524) has the molecular formula C13H21F3IN3OS and a molecular weight of 451.30 g/mol. Its IUPAC name is 1-ethyl-2-(thiophen-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(thiophen-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID111258524
Molecular FormulaC13H21F3IN3OS
Molecular Weight451.30 g/mol
Exact Mass451.04
IUPAC Name1-ethyl-2-(thiophen-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCCCOCC(F)(F)F.I
InChIInChI=1S/C13H20F3N3OS.HI/c1-2-17-12(19-9-11-5-3-8-21-11)18-6-4-7-20-10-13(14,15)16;/h3,5,8H,2,4,6-7,9-10H2,1H3,(H2,17,18,19);1H
InChIKeyMQUYHZXDNDUCMZ-UHFFFAOYSA-N
XLogP3.39
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.30
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111674188
1-(2-butoxyethyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260334
1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 110974619
1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420597
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111265524
1-(3-cyclopropylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111794805
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111876046
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111870920
1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111856938
1-ethyl-3-propyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111225400
1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111551997

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(thiophen-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(thiophen-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111258524) is 1-ethyl-2-(thiophen-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(thiophen-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(thiophen-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccs1)NCCCOCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-(thiophen-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is MQUYHZXDNDUCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3OS.HI/c1-2-17-12(19-9-11-5-3-8-21-11)18-6-4-7-20-10-13(14,15)16;/h3,5,8H,2,4,6-7,9-10H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-(thiophen-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-(thiophen-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 451.30 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(thiophen-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111258524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).