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

C14H28F3IN4S — CID 111530084

IUPAC2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NC1CCC(SC)C1.I
InChIInChI=1S/C14H27F3N4S.HI/c1-18-13(20-11-5-6-12(9-11)22-3)19-7-4-8-21(2)10-14(15,16)17;/h11-12H,4-10H2,1-3H3,(H2,18,19,20);1H
InChIKeyAFFFSMYHTSWZEQ-UHFFFAOYSA-N
MW468.37 g/mol
LogP2.94
Rot. Bonds7

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

2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (PubChem CID 111530084) has the molecular formula C14H28F3IN4S and a molecular weight of 468.37 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
PubChem CID111530084
Molecular FormulaC14H28F3IN4S
Molecular Weight468.37 g/mol
Exact Mass468.10
IUPAC Name2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NC1CCC(SC)C1.I
InChIInChI=1S/C14H27F3N4S.HI/c1-18-13(20-11-5-6-12(9-11)22-3)19-7-4-8-21(2)10-14(15,16)17;/h11-12H,4-10H2,1-3H3,(H2,18,19,20);1H
InChIKeyAFFFSMYHTSWZEQ-UHFFFAOYSA-N
XLogP2.94
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 52.94
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 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (CID 111530084) is 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is C/N=C(\NCCCN(C)CC(F)(F)F)NC1CCC(SC)C1.I.
What is the InChIKey of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The InChIKey is AFFFSMYHTSWZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4S.HI/c1-18-13(20-11-5-6-12(9-11)22-3)19-7-4-8-21(2)10-14(15,16)17;/h11-12H,4-10H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 468.37 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111530084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).