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

C15H30F3IN4S — CID 111530716

IUPAC1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)NC1CCC(SC)C1.I
InChIInChI=1S/C15H29F3N4S.HI/c1-4-19-14(21-12-6-7-13(10-12)23-3)20-8-5-9-22(2)11-15(16,17)18;/h12-13H,4-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyGKZYCSQXZJRMKN-UHFFFAOYSA-N
MW482.40 g/mol
LogP3.33
Rot. Bonds8

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

1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (PubChem CID 111530716) has the molecular formula C15H30F3IN4S and a molecular weight of 482.40 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
PubChem CID111530716
Molecular FormulaC15H30F3IN4S
Molecular Weight482.40 g/mol
Exact Mass482.12
IUPAC Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)NC1CCC(SC)C1.I
InChIInChI=1S/C15H29F3N4S.HI/c1-4-19-14(21-12-6-7-13(10-12)23-3)20-8-5-9-22(2)11-15(16,17)18;/h12-13H,4-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyGKZYCSQXZJRMKN-UHFFFAOYSA-N
XLogP3.33
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methylsulfanylcyclopentyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (CID 111530716) is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is CCN/C(=N\CCCN(C)CC(F)(F)F)NC1CCC(SC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The InChIKey is GKZYCSQXZJRMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4S.HI/c1-4-19-14(21-12-6-7-13(10-12)23-3)20-8-5-9-22(2)11-15(16,17)18;/h12-13H,4-11H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 482.40 g/mol, XLogP of 3.33, 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-methylsulfanylcyclopentyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111530716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).