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

C12H23F3IN3S — CID 111985338

IUPAC1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NC1CCC(SC)C1.I
InChIInChI=1S/C12H22F3N3S.HI/c1-3-16-11(17-7-6-12(13,14)15)18-9-4-5-10(8-9)19-2;/h9-10H,3-8H2,1-2H3,(H2,16,17,18);1H
InChIKeyXJEBCJRHKKWTNO-UHFFFAOYSA-N
MW425.30 g/mol
LogP3.40
Rot. Bonds5

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

1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111985338) has the molecular formula C12H23F3IN3S and a molecular weight of 425.30 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111985338
Molecular FormulaC12H23F3IN3S
Molecular Weight425.30 g/mol
Exact Mass425.06
IUPAC Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NC1CCC(SC)C1.I
InChIInChI=1S/C12H22F3N3S.HI/c1-3-16-11(17-7-6-12(13,14)15)18-9-4-5-10(8-9)19-2;/h9-10H,3-8H2,1-2H3,(H2,16,17,18);1H
InChIKeyXJEBCJRHKKWTNO-UHFFFAOYSA-N
XLogP3.40
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 53.40
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-methylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111985338) is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCC(F)(F)F)NC1CCC(SC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is XJEBCJRHKKWTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3S.HI/c1-3-16-11(17-7-6-12(13,14)15)18-9-4-5-10(8-9)19-2;/h9-10H,3-8H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 425.30 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111985338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).