1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide

C15H30F3IN4OS — CID 109441082

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCN(C)CC(F)(F)F)C1.I
InChIInChI=1S/C15H29F3N4OS.HI/c1-4-24(23)13-7-5-6-12(10-13)21-14(19-2)20-8-9-22(3)11-15(16,17)18;/h12-13H,4-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyDOQMINBYLPCEGB-UHFFFAOYSA-N
MW498.40 g/mol
LogP2.34
Rot. Bonds7

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 109441082) has the molecular formula C15H30F3IN4OS and a molecular weight of 498.40 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
PubChem CID109441082
Molecular FormulaC15H30F3IN4OS
Molecular Weight498.40 g/mol
Exact Mass498.11
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCN(C)CC(F)(F)F)C1.I
InChIInChI=1S/C15H29F3N4OS.HI/c1-4-24(23)13-7-5-6-12(10-13)21-14(19-2)20-8-9-22(3)11-15(16,17)18;/h12-13H,4-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyDOQMINBYLPCEGB-UHFFFAOYSA-N
XLogP2.34
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (CID 109441082) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCCN(C)CC(F)(F)F)C1.I.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The InChIKey is DOQMINBYLPCEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4OS.HI/c1-4-24(23)13-7-5-6-12(10-13)21-14(19-2)20-8-9-22(3)11-15(16,17)18;/h12-13H,4-11H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 498.40 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109441082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).