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

C18H24F3IN4OS — CID 109417095

IUPAC1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C18H23F3N4OS.HI/c1-3-22-16(24-12-17(2,26)13-7-5-4-6-8-13)23-10-9-15-25-14(11-27-15)18(19,20)21;/h4-8,11,26H,3,9-10,12H2,1-2H3,(H2,22,23,24);1H
InChIKeyWHTVWYUCOPBZCE-UHFFFAOYSA-N
MW528.38 g/mol
LogP3.79
Rot. Bonds7

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

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 109417095) has the molecular formula C18H24F3IN4OS and a molecular weight of 528.38 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
PubChem CID109417095
Molecular FormulaC18H24F3IN4OS
Molecular Weight528.38 g/mol
Exact Mass528.07
IUPAC Name1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C18H23F3N4OS.HI/c1-3-22-16(24-12-17(2,26)13-7-5-4-6-8-13)23-10-9-15-25-14(11-27-15)18(19,20)21;/h4-8,11,26H,3,9-10,12H2,1-2H3,(H2,22,23,24);1H
InChIKeyWHTVWYUCOPBZCE-UHFFFAOYSA-N
XLogP3.79
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.38
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-phenoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687783
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 109416921
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111987702
1-ethyl-2-(thiophen-2-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688153
1-ethyl-2-(2-methylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689949
2-butyl-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689135
1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111989348
2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689113
1-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689909
1-ethyl-2-(furan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689953
1-ethyl-2-hexyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689951
2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111977765

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 109417095) is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccccc1)NCCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The InChIKey is WHTVWYUCOPBZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4OS.HI/c1-3-22-16(24-12-17(2,26)13-7-5-4-6-8-13)23-10-9-15-25-14(11-27-15)18(19,20)21;/h4-8,11,26H,3,9-10,12H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 528.38 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109417095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).