2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide

C20H31FIN3OS — CID 109440332

IUPAC2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
SMILESCC/N=C(/NC1CCCC(S(=O)CC)C1)NC1CC1c1ccccc1F.I
InChIInChI=1S/C20H30FN3OS.HI/c1-3-22-20(23-14-8-7-9-15(12-14)26(25)4-2)24-19-13-17(19)16-10-5-6-11-18(16)21;/h5-6,10-11,14-15,17,19H,3-4,7-9,12-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyBYNFVBJDGVJGLF-UHFFFAOYSA-N
MW507.46 g/mol
LogP3.93
Rot. Bonds6

About 2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide

2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide (PubChem CID 109440332) has the molecular formula C20H31FIN3OS and a molecular weight of 507.46 g/mol. Its IUPAC name is 2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
PubChem CID109440332
Molecular FormulaC20H31FIN3OS
Molecular Weight507.46 g/mol
Exact Mass507.12
IUPAC Name2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
SMILESCC/N=C(/NC1CCCC(S(=O)CC)C1)NC1CC1c1ccccc1F.I
InChIInChI=1S/C20H30FN3OS.HI/c1-3-22-20(23-14-8-7-9-15(12-14)26(25)4-2)24-19-13-17(19)16-10-5-6-11-18(16)21;/h5-6,10-11,14-15,17,19H,3-4,7-9,12-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyBYNFVBJDGVJGLF-UHFFFAOYSA-N
XLogP3.93
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.46
LogP ≤ 53.93
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

2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide
CID 109440834
1-[2-(4-bromophenyl)cyclopropyl]-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438530
2-ethyl-1-[2-(2-fluorophenyl)cyclopropyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019486
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 109437920
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine;hydroiodide
CID 109440314
1-cyclopropyl-2-ethyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide
CID 111771151
1-(3,4-dihydro-2H-chromen-4-yl)-2-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine
CID 111316104
1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439982
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109436976
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109440408
1-cyclopentyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110057085

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide?
The IUPAC name of 2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide (CID 109440332) is 2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide.
What is the SMILES notation for 2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide?
The canonical SMILES for 2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide is CC/N=C(/NC1CCCC(S(=O)CC)C1)NC1CC1c1ccccc1F.I.
What is the InChIKey of 2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide?
The InChIKey is BYNFVBJDGVJGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3OS.HI/c1-3-22-20(23-14-8-7-9-15(12-14)26(25)4-2)24-19-13-17(19)16-10-5-6-11-18(16)21;/h5-6,10-11,14-15,17,19H,3-4,7-9,12-13H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide?
2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide has a molecular weight of 507.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide is sourced from PubChem (CID 109440332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).