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

C17H21F4IN4S2 — CID 111616890

IUPAC1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCSCc1ccccc1F.I
InChIInChI=1S/C17H20F4N4S2.HI/c1-2-22-16(24-9-15-25-14(11-27-15)17(19,20)21)23-7-8-26-10-12-5-3-4-6-13(12)18;/h3-6,11H,2,7-10H2,1H3,(H2,22,23,24);1H
InChIKeyZVKDVTHNQAPJLT-UHFFFAOYSA-N
MW548.41 g/mol
LogP4.91
Rot. Bonds8

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

1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111616890) has the molecular formula C17H21F4IN4S2 and a molecular weight of 548.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111616890
Molecular FormulaC17H21F4IN4S2
Molecular Weight548.41 g/mol
Exact Mass548.02
IUPAC Name1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCSCc1ccccc1F.I
InChIInChI=1S/C17H20F4N4S2.HI/c1-2-22-16(24-9-15-25-14(11-27-15)17(19,20)21)23-7-8-26-10-12-5-3-4-6-13(12)18;/h3-6,11H,2,7-10H2,1H3,(H2,22,23,24);1H
InChIKeyZVKDVTHNQAPJLT-UHFFFAOYSA-N
XLogP4.91
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.41
LogP ≤ 54.91
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-3-[4-(pyridin-2-ylamino)butyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616199
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617438
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615408
1-ethyl-3-(3-methoxypropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615404
1-ethyl-3-[3-(N-methylanilino)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616240
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111614995
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687849
1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951074
1-ethyl-2-(thiophen-2-ylmethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688153
1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616191
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689757
1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111987394

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111616890) is 1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCSCc1ccccc1F.I.
What is the InChIKey of 1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is ZVKDVTHNQAPJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4N4S2.HI/c1-2-22-16(24-9-15-25-14(11-27-15)17(19,20)21)23-7-8-26-10-12-5-3-4-6-13(12)18;/h3-6,11H,2,7-10H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 548.41 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111616890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).