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

C16H32F3IN4OS — CID 109438514

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN(C)CC(F)(F)F)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C16H31F3N4OS.HI/c1-4-20-15(21-9-10-23(3)12-16(17,18)19)22-13-7-6-8-14(11-13)25(24)5-2;/h13-14H,4-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyGTFXQCFVUJNFKE-UHFFFAOYSA-N
MW512.42 g/mol
LogP2.73
Rot. Bonds8

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

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 109438514) has the molecular formula C16H32F3IN4OS and a molecular weight of 512.42 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
PubChem CID109438514
Molecular FormulaC16H32F3IN4OS
Molecular Weight512.42 g/mol
Exact Mass512.13
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN(C)CC(F)(F)F)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C16H31F3N4OS.HI/c1-4-20-15(21-9-10-23(3)12-16(17,18)19)22-13-7-6-8-14(11-13)25(24)5-2;/h13-14H,4-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyGTFXQCFVUJNFKE-UHFFFAOYSA-N
XLogP2.73
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.42
LogP ≤ 52.73
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (CID 109438514) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is CCN/C(=N\CCN(C)CC(F)(F)F)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The InChIKey is GTFXQCFVUJNFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4OS.HI/c1-4-20-15(21-9-10-23(3)12-16(17,18)19)22-13-7-6-8-14(11-13)25(24)5-2;/h13-14H,4-12H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 512.42 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109438514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).