1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

C18H29FIN3OS — CID 109436976

IUPAC1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCc2ccc(F)cc2)C1.I
InChIInChI=1S/C18H28FN3OS.HI/c1-3-24(23)17-6-4-5-16(13-17)22-18(20-2)21-12-11-14-7-9-15(19)10-8-14;/h7-10,16-17H,3-6,11-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyMHIRZKAJPBFBMT-UHFFFAOYSA-N
MW481.42 g/mol
LogP3.23
Rot. Bonds6

About 1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 109436976) has the molecular formula C18H29FIN3OS and a molecular weight of 481.42 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID109436976
Molecular FormulaC18H29FIN3OS
Molecular Weight481.42 g/mol
Exact Mass481.11
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCc2ccc(F)cc2)C1.I
InChIInChI=1S/C18H28FN3OS.HI/c1-3-24(23)17-6-4-5-16(13-17)22-18(20-2)21-12-11-14-7-9-15(19)10-8-14;/h7-10,16-17H,3-6,11-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyMHIRZKAJPBFBMT-UHFFFAOYSA-N
XLogP3.23
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 53.23
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-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109439088
methyl 4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 109438903
1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440754
1-[2-(3,5-dimethylphenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109438838
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine
CID 109438293
N-cyclopropyl-2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109441146
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109438926
1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109441134
1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439982
2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 109439649
1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109439503
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide
CID 109439424

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 109436976) is 1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCCc2ccc(F)cc2)C1.I.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is MHIRZKAJPBFBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3OS.HI/c1-3-24(23)17-6-4-5-16(13-17)22-18(20-2)21-12-11-14-7-9-15(19)10-8-14;/h7-10,16-17H,3-6,11-13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 481.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109436976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).