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

C21H34IN3OS — CID 109440834

IUPAC2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide
SMILESCC/N=C(/NC1CCCC(S(=O)CC)C1)NC1CC1c1ccccc1C.I
InChIInChI=1S/C21H33N3OS.HI/c1-4-22-21(23-16-10-8-11-17(13-16)26(25)5-2)24-20-14-19(20)18-12-7-6-9-15(18)3;/h6-7,9,12,16-17,19-20H,4-5,8,10-11,13-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyKTHZIIJPWCGGEG-UHFFFAOYSA-N
MW503.49 g/mol
LogP4.10
Rot. Bonds6

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

2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide (PubChem CID 109440834) has the molecular formula C21H34IN3OS and a molecular weight of 503.49 g/mol. Its IUPAC name is 2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide
PubChem CID109440834
Molecular FormulaC21H34IN3OS
Molecular Weight503.49 g/mol
Exact Mass503.15
IUPAC Name2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide
SMILESCC/N=C(/NC1CCCC(S(=O)CC)C1)NC1CC1c1ccccc1C.I
InChIInChI=1S/C21H33N3OS.HI/c1-4-22-21(23-16-10-8-11-17(13-16)26(25)5-2)24-20-14-19(20)18-12-7-6-9-15(18)3;/h6-7,9,12,16-17,19-20H,4-5,8,10-11,13-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyKTHZIIJPWCGGEG-UHFFFAOYSA-N
XLogP4.10
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 54.10
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-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 109440332
1-cyclopropyl-2-ethyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide
CID 111771151
1-[2-(4-bromophenyl)cyclopropyl]-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438530
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109440408
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109437714
1-cyclopentyl-2-methyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine
CID 111771296
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine
CID 109440215
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
N'-ethyl-N-[2-(2-methylphenyl)cyclopropyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111770663
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
1-cyclopentyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110057085
2-ethyl-3-(3-ethylsulfinylcyclohexyl)-1,1-dimethylguanidine;hydroiodide
CID 109437174

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide?
The IUPAC name of 2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide (CID 109440834) is 2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide.
What is the SMILES notation for 2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide?
The canonical SMILES for 2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide is CC/N=C(/NC1CCCC(S(=O)CC)C1)NC1CC1c1ccccc1C.I.
What is the InChIKey of 2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide?
The InChIKey is KTHZIIJPWCGGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3OS.HI/c1-4-22-21(23-16-10-8-11-17(13-16)26(25)5-2)24-20-14-19(20)18-12-7-6-9-15(18)3;/h6-7,9,12,16-17,19-20H,4-5,8,10-11,13-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide?
2-ethyl-1-(3-ethylsulfinylcyclohexyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide has a molecular weight of 503.49 g/mol, XLogP of 4.10, 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-methylphenyl)cyclopropyl]guanidine;hydroiodide is sourced from PubChem (CID 109440834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).