1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

C12H26IN3OS — CID 111528808

IUPAC1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NC1CCC(SC)C1.I
InChIInChI=1S/C12H25N3OS.HI/c1-4-16-8-7-14-12(13-2)15-10-5-6-11(9-10)17-3;/h10-11H,4-9H2,1-3H3,(H2,13,14,15);1H
InChIKeyFLYHSZKDMDDVRW-UHFFFAOYSA-N
MW387.33 g/mol
LogP2.09
Rot. Bonds6

About 1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111528808) has the molecular formula C12H26IN3OS and a molecular weight of 387.33 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111528808
Molecular FormulaC12H26IN3OS
Molecular Weight387.33 g/mol
Exact Mass387.08
IUPAC Name1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NC1CCC(SC)C1.I
InChIInChI=1S/C12H25N3OS.HI/c1-4-16-8-7-14-12(13-2)15-10-5-6-11(9-10)17-3;/h10-11H,4-9H2,1-3H3,(H2,13,14,15);1H
InChIKeyFLYHSZKDMDDVRW-UHFFFAOYSA-N
XLogP2.09
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 52.09
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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Related Compounds

1-(2-ethoxyethyl)-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255944
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528860
N-(2-methoxyethyl)-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111530620
1-[3-(dipropylamino)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530752
N,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide
CID 111529367
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(2-methylsulfonylethyl)guanidine
CID 111528515
2-methyl-1-[3-(4-methylphenoxy)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530798
1-(2-butoxyethyl)-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110934192
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528877
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528345
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528120
1-(2-ethoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440620

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111528808) is 1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is CCOCCN/C(=N\C)NC1CCC(SC)C1.I.
What is the InChIKey of 1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is FLYHSZKDMDDVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3OS.HI/c1-4-16-8-7-14-12(13-2)15-10-5-6-11(9-10)17-3;/h10-11H,4-9H2,1-3H3,(H2,13,14,15);1H.
What are the key properties of 1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 387.33 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111528808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).