1-(3-ethylsulfanylcyclopentyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine

C17H28N4S — CID 109406376

IUPAC1-(3-ethylsulfanylcyclopentyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
SMILESCCSC1CCC(N/C(=N/C)NCCc2ccncc2C)C1
InChIInChI=1S/C17H28N4S/c1-4-22-16-6-5-15(11-16)21-17(18-3)20-10-8-14-7-9-19-12-13(14)2/h7,9,12,15-16H,4-6,8,10-11H2,1-3H3,(H2,18,20,21)
InChIKeyFIUZTXXFUCEPES-UHFFFAOYSA-N
MW320.51 g/mol
LogP2.77
Rot. Bonds6

About 1-(3-ethylsulfanylcyclopentyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine

1-(3-ethylsulfanylcyclopentyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine (PubChem CID 109406376) has the molecular formula C17H28N4S and a molecular weight of 320.51 g/mol. Its IUPAC name is 1-(3-ethylsulfanylcyclopentyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylsulfanylcyclopentyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
PubChem CID109406376
Molecular FormulaC17H28N4S
Molecular Weight320.51 g/mol
Exact Mass320.20
IUPAC Name1-(3-ethylsulfanylcyclopentyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
SMILESCCSC1CCC(N/C(=N/C)NCCc2ccncc2C)C1
InChIInChI=1S/C17H28N4S/c1-4-22-16-6-5-15(11-16)21-17(18-3)20-10-8-14-7-9-19-12-13(14)2/h7,9,12,15-16H,4-6,8,10-11H2,1-3H3,(H2,18,20,21)
InChIKeyFIUZTXXFUCEPES-UHFFFAOYSA-N
XLogP2.77
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109400690
1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404775
tert-butyl 3-[[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 109405340
1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530124
2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109403656
2-methyl-1-[2-(3-methyl-4-pyridinyl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 109405609
2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109406224
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109404996
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109463660
1-(1-benzylpiperidin-3-yl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109405215
1-(3-cyclohexylpropyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109407170
1-[1-(2-chlorophenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405754

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanylcyclopentyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The IUPAC name of 1-(3-ethylsulfanylcyclopentyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine (CID 109406376) is 1-(3-ethylsulfanylcyclopentyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine.
What is the SMILES notation for 1-(3-ethylsulfanylcyclopentyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The canonical SMILES for 1-(3-ethylsulfanylcyclopentyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine is CCSC1CCC(N/C(=N/C)NCCc2ccncc2C)C1.
What is the InChIKey of 1-(3-ethylsulfanylcyclopentyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The InChIKey is FIUZTXXFUCEPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4S/c1-4-22-16-6-5-15(11-16)21-17(18-3)20-10-8-14-7-9-19-12-13(14)2/h7,9,12,15-16H,4-6,8,10-11H2,1-3H3,(H2,18,20,21).
What are the key properties of 1-(3-ethylsulfanylcyclopentyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
1-(3-ethylsulfanylcyclopentyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine has a molecular weight of 320.51 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanylcyclopentyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine is sourced from PubChem (CID 109406376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).