1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C19H28F4IN3OS — CID 109441380

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C19H27F4N3OS.HI/c1-3-24-18(26-15-6-5-7-16(11-15)28(27)4-2)25-12-13-8-9-14(20)10-17(13)19(21,22)23;/h8-10,15-16H,3-7,11-12H2,1-2H3,(H2,24,25,26);1H
InChIKeyAGEAZNSLLQGYOA-UHFFFAOYSA-N
MW549.42 g/mol
LogP4.60
Rot. Bonds6

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109441380) has the molecular formula C19H28F4IN3OS and a molecular weight of 549.42 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID109441380
Molecular FormulaC19H28F4IN3OS
Molecular Weight549.42 g/mol
Exact Mass549.09
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C19H27F4N3OS.HI/c1-3-24-18(26-15-6-5-7-16(11-15)28(27)4-2)25-12-13-8-9-14(20)10-17(13)19(21,22)23;/h8-10,15-16H,3-7,11-12H2,1-2H3,(H2,24,25,26);1H
InChIKeyAGEAZNSLLQGYOA-UHFFFAOYSA-N
XLogP4.60
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.42
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109440408
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 109439750
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109441344
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111889314
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 109439753
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438720
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019956
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 109438619
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine
CID 109438577
1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109440692
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-nitrophenyl)methyl]guanidine
CID 109438587

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 109441380) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is AGEAZNSLLQGYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F4N3OS.HI/c1-3-24-18(26-15-6-5-7-16(11-15)28(27)4-2)25-12-13-8-9-14(20)10-17(13)19(21,22)23;/h8-10,15-16H,3-7,11-12H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 549.42 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109441380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).