1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

C18H26FIN4OS — CID 109438224

IUPAC1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2cc(C#N)ccc2F)C1.I
InChIInChI=1S/C18H25FN4OS.HI/c1-3-25(24)16-6-4-5-15(10-16)23-18(21-2)22-12-14-9-13(11-20)7-8-17(14)19;/h7-9,15-16H,3-6,10,12H2,1-2H3,(H2,21,22,23);1H
InChIKeyBZGYJGVDDRINNH-UHFFFAOYSA-N
MW492.40 g/mol
LogP3.06
Rot. Bonds5

About 1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (PubChem CID 109438224) has the molecular formula C18H26FIN4OS and a molecular weight of 492.40 g/mol. Its IUPAC name is 1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
PubChem CID109438224
Molecular FormulaC18H26FIN4OS
Molecular Weight492.40 g/mol
Exact Mass492.09
IUPAC Name1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2cc(C#N)ccc2F)C1.I
InChIInChI=1S/C18H25FN4OS.HI/c1-3-25(24)16-6-4-5-15(10-16)23-18(21-2)22-12-14-9-13(11-20)7-8-17(14)19;/h7-9,15-16H,3-6,10,12H2,1-2H3,(H2,21,22,23);1H
InChIKeyBZGYJGVDDRINNH-UHFFFAOYSA-N
XLogP3.06
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437509
1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109439503
3-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
CID 111994736
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-[(2,4-dimethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109441280
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111521610
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109439445
1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109440692
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109439072
1-[(5-cyano-2-fluorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111498263
1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439562
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 109438345

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (CID 109438224) is 1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCc2cc(C#N)ccc2F)C1.I.
What is the InChIKey of 1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The InChIKey is BZGYJGVDDRINNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4OS.HI/c1-3-25(24)16-6-4-5-15(10-16)23-18(21-2)22-12-14-9-13(11-20)7-8-17(14)19;/h7-9,15-16H,3-6,10,12H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide has a molecular weight of 492.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109438224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).