1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

C16H27IN4OS — CID 111530302

IUPAC1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)nc1)NC1CCC(SC)C1.I
InChIInChI=1S/C16H26N4OS.HI/c1-4-17-16(20-13-6-7-14(9-13)22-3)19-11-12-5-8-15(21-2)18-10-12;/h5,8,10,13-14H,4,6-7,9,11H2,1-3H3,(H2,17,19,20);1H
InChIKeyWBWGNTVGQFXCFI-UHFFFAOYSA-N
MW450.39 g/mol
LogP3.05
Rot. Bonds6

About 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111530302) has the molecular formula C16H27IN4OS and a molecular weight of 450.39 g/mol. Its IUPAC name is 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111530302
Molecular FormulaC16H27IN4OS
Molecular Weight450.39 g/mol
Exact Mass450.10
IUPAC Name1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)nc1)NC1CCC(SC)C1.I
InChIInChI=1S/C16H26N4OS.HI/c1-4-17-16(20-13-6-7-14(9-13)22-3)19-11-12-5-8-15(21-2)18-10-12;/h5,8,10,13-14H,4,6-7,9,11H2,1-3H3,(H2,17,19,20);1H
InChIKeyWBWGNTVGQFXCFI-UHFFFAOYSA-N
XLogP3.05
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopropyl-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 110989321
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529668
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530261
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529456
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528549
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111960974
2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529240
1-cyclopropyl-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 110988306
2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-cyclopropyl-3-ethylguanidine
CID 110987722
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide
CID 111997294
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528812
methyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111530379

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111530302) is 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)nc1)NC1CCC(SC)C1.I.
What is the InChIKey of 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is WBWGNTVGQFXCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS.HI/c1-4-17-16(20-13-6-7-14(9-13)22-3)19-11-12-5-8-15(21-2)18-10-12;/h5,8,10,13-14H,4,6-7,9,11H2,1-3H3,(H2,17,19,20);1H.
What are the key properties of 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 450.39 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111530302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).