1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C19H29F3IN3O2S — CID 109440692

IUPAC1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2ccc(OC)cc2C(F)(F)F)C1.I
InChIInChI=1S/C19H28F3N3O2S.HI/c1-4-28(26)16-7-5-6-14(10-16)25-18(23-2)24-12-13-8-9-15(27-3)11-17(13)19(20,21)22;/h8-9,11,14,16H,4-7,10,12H2,1-3H3,(H2,23,24,25);1H
InChIKeyCOVUZTAZQGNLFU-UHFFFAOYSA-N
MW547.43 g/mol
LogP4.08
Rot. Bonds6

About 1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109440692) has the molecular formula C19H29F3IN3O2S and a molecular weight of 547.43 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID109440692
Molecular FormulaC19H29F3IN3O2S
Molecular Weight547.43 g/mol
Exact Mass547.10
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2ccc(OC)cc2C(F)(F)F)C1.I
InChIInChI=1S/C19H28F3N3O2S.HI/c1-4-28(26)16-7-5-6-14(10-16)25-18(23-2)24-12-13-8-9-15(27-3)11-17(13)19(20,21)22;/h8-9,11,14,16H,4-7,10,12H2,1-3H3,(H2,23,24,25);1H
InChIKeyCOVUZTAZQGNLFU-UHFFFAOYSA-N
XLogP4.08
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.43
LogP ≤ 54.08
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-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109439072
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(3-ethylsulfinylcyclohexyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 109438806
1-[(2,4-dimethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109441280
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529501
1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109439503
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109437492
1-[(4-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437509
1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109441134
1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109438224
1-(3-ethylsulfinylcyclohexyl)-3-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methylguanidine
CID 109437513
1-(3-ethylsulfinylcyclohexyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 109437024

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 109440692) is 1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCc2ccc(OC)cc2C(F)(F)F)C1.I.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is COVUZTAZQGNLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N3O2S.HI/c1-4-28(26)16-7-5-6-14(10-16)25-18(23-2)24-12-13-8-9-15(27-3)11-17(13)19(20,21)22;/h8-9,11,14,16H,4-7,10,12H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 547.43 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109440692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).