1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C13H25F3IN3S — CID 111998458

IUPAC1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NC1CCC(SCC)C1.I
InChIInChI=1S/C13H24F3N3S.HI/c1-3-17-12(18-8-7-13(14,15)16)19-10-5-6-11(9-10)20-4-2;/h10-11H,3-9H2,1-2H3,(H2,17,18,19);1H
InChIKeyOOAPWYPBXGKYSQ-UHFFFAOYSA-N
MW439.33 g/mol
LogP3.79
Rot. Bonds6

About 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111998458) has the molecular formula C13H25F3IN3S and a molecular weight of 439.33 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111998458
Molecular FormulaC13H25F3IN3S
Molecular Weight439.33 g/mol
Exact Mass439.08
IUPAC Name1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NC1CCC(SCC)C1.I
InChIInChI=1S/C13H24F3N3S.HI/c1-3-17-12(18-8-7-13(14,15)16)19-10-5-6-11(9-10)20-4-2;/h10-11H,3-9H2,1-2H3,(H2,17,18,19);1H
InChIKeyOOAPWYPBXGKYSQ-UHFFFAOYSA-N
XLogP3.79
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 53.79
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111998458) is 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCC(F)(F)F)NC1CCC(SCC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is OOAPWYPBXGKYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3S.HI/c1-3-17-12(18-8-7-13(14,15)16)19-10-5-6-11(9-10)20-4-2;/h10-11H,3-9H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 439.33 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111998458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).