1-ethyl-2-(3-phenoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

C18H24F3IN4OS — CID 111687783

IUPAC1-ethyl-2-(3-phenoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOc1ccccc1)NCCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C18H23F3N4OS.HI/c1-2-22-17(23-10-6-12-26-14-7-4-3-5-8-14)24-11-9-16-25-15(13-27-16)18(19,20)21;/h3-5,7-8,13H,2,6,9-12H2,1H3,(H2,22,23,24);1H
InChIKeyLEGRQZRZJCBYEB-UHFFFAOYSA-N
MW528.38 g/mol
LogP4.35
Rot. Bonds9

About 1-ethyl-2-(3-phenoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

1-ethyl-2-(3-phenoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111687783) has the molecular formula C18H24F3IN4OS and a molecular weight of 528.38 g/mol. Its IUPAC name is 1-ethyl-2-(3-phenoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-phenoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
PubChem CID111687783
Molecular FormulaC18H24F3IN4OS
Molecular Weight528.38 g/mol
Exact Mass528.07
IUPAC Name1-ethyl-2-(3-phenoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOc1ccccc1)NCCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C18H23F3N4OS.HI/c1-2-22-17(23-10-6-12-26-14-7-4-3-5-8-14)24-11-9-16-25-15(13-27-16)18(19,20)21;/h3-5,7-8,13H,2,6,9-12H2,1H3,(H2,22,23,24);1H
InChIKeyLEGRQZRZJCBYEB-UHFFFAOYSA-N
XLogP4.35
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.38
LogP ≤ 54.35
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688467
1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689072
1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688468
2-butyl-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689135
1-ethyl-2-hexyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689951
1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111989348
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111987702
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 109417095
2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689742
1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689665
2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689727
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687857

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-phenoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-phenoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111687783) is 1-ethyl-2-(3-phenoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-phenoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-phenoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\CCCOc1ccccc1)NCCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 1-ethyl-2-(3-phenoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The InChIKey is LEGRQZRZJCBYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4OS.HI/c1-2-22-17(23-10-6-12-26-14-7-4-3-5-8-14)24-11-9-16-25-15(13-27-16)18(19,20)21;/h3-5,7-8,13H,2,6,9-12H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-(3-phenoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
1-ethyl-2-(3-phenoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 528.38 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-phenoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111687783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).