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

C9H20IN3S — CID 111530252

IUPAC2-ethyl-1-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCC/N=C(\N)NC1CCC(SC)C1.I
InChIInChI=1S/C9H19N3S.HI/c1-3-11-9(10)12-7-4-5-8(6-7)13-2;/h7-8H,3-6H2,1-2H3,(H3,10,11,12);1H
InChIKeyDLEOOAQWFNMXSU-UHFFFAOYSA-N
MW329.25 g/mol
LogP1.81
Rot. Bonds3

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

2-ethyl-1-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111530252) has the molecular formula C9H20IN3S and a molecular weight of 329.25 g/mol. Its IUPAC name is 2-ethyl-1-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-ethyl-1-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111530252
Molecular FormulaC9H20IN3S
Molecular Weight329.25 g/mol
Exact Mass329.04
IUPAC Name2-ethyl-1-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCC/N=C(\N)NC1CCC(SC)C1.I
InChIInChI=1S/C9H19N3S.HI/c1-3-11-9(10)12-7-4-5-8(6-7)13-2;/h7-8H,3-6H2,1-2H3,(H3,10,11,12);1H
InChIKeyDLEOOAQWFNMXSU-UHFFFAOYSA-N
XLogP1.81
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 51.81
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 2-ethyl-1-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 2-ethyl-1-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111530252) is 2-ethyl-1-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 2-ethyl-1-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 2-ethyl-1-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is CC/N=C(\N)NC1CCC(SC)C1.I.
What is the InChIKey of 2-ethyl-1-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is DLEOOAQWFNMXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S.HI/c1-3-11-9(10)12-7-4-5-8(6-7)13-2;/h7-8H,3-6H2,1-2H3,(H3,10,11,12);1H.
What are the key properties of 2-ethyl-1-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
2-ethyl-1-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 329.25 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111530252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).