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

C17H22F3IN4OS — CID 111987394

IUPAC1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC(O)Cc1ccccc1.I
InChIInChI=1S/C17H21F3N4OS.HI/c1-2-21-16(22-9-13(25)8-12-6-4-3-5-7-12)23-10-15-24-14(11-26-15)17(18,19)20;/h3-7,11,13,25H,2,8-10H2,1H3,(H2,21,22,23);1H
InChIKeyFHIMKTUKMAKPIH-UHFFFAOYSA-N
MW514.36 g/mol
LogP3.44
Rot. Bonds7

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

1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111987394) has the molecular formula C17H22F3IN4OS and a molecular weight of 514.36 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111987394
Molecular FormulaC17H22F3IN4OS
Molecular Weight514.36 g/mol
Exact Mass514.05
IUPAC Name1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC(O)Cc1ccccc1.I
InChIInChI=1S/C17H21F3N4OS.HI/c1-2-21-16(22-9-13(25)8-12-6-4-3-5-7-12)23-10-15-24-14(11-26-15)17(18,19)20;/h3-7,11,13,25H,2,8-10H2,1H3,(H2,21,22,23);1H
InChIKeyFHIMKTUKMAKPIH-UHFFFAOYSA-N
XLogP3.44
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.36
LogP ≤ 53.44
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-3-[2-(N-methylanilino)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617190
1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617515
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 109494451
2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689113
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615587
1-ethyl-3-[3-(N-methylanilino)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616240
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615788
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3-phenylpropyl)guanidine
CID 111232291
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617450
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617899
1-ethyl-3-(2-phenylcyclopropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617167
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617438

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111987394) is 1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC(O)Cc1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is FHIMKTUKMAKPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4OS.HI/c1-2-21-16(22-9-13(25)8-12-6-4-3-5-7-12)23-10-15-24-14(11-26-15)17(18,19)20;/h3-7,11,13,25H,2,8-10H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 514.36 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111987394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).