1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

C16H26IN3OS — CID 111528812

IUPAC1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(O)c1)NC1CCC(SC)C1.I
InChIInChI=1S/C16H25N3OS.HI/c1-3-17-16(19-13-7-8-15(10-13)21-2)18-11-12-5-4-6-14(20)9-12;/h4-6,9,13,15,20H,3,7-8,10-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyABDRSKGVODPVMP-UHFFFAOYSA-N
MW435.38 g/mol
LogP3.35
Rot. Bonds5

About 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111528812) has the molecular formula C16H26IN3OS and a molecular weight of 435.38 g/mol. Its IUPAC name is 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111528812
Molecular FormulaC16H26IN3OS
Molecular Weight435.38 g/mol
Exact Mass435.08
IUPAC Name1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(O)c1)NC1CCC(SC)C1.I
InChIInChI=1S/C16H25N3OS.HI/c1-3-17-16(19-13-7-8-15(10-13)21-2)18-11-12-5-4-6-14(20)9-12;/h4-6,9,13,15,20H,3,7-8,10-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyABDRSKGVODPVMP-UHFFFAOYSA-N
XLogP3.35
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

1-ethyl-2-[(3-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530651
N-ethyl-3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111528638
3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide
CID 111530365
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529668
3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111528484
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111528591
N-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111530514
N-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111527982
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111529074
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528549
1-ethyl-3-(3-ethylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111997230
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530261

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111528812) is 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(O)c1)NC1CCC(SC)C1.I.
What is the InChIKey of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is ABDRSKGVODPVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS.HI/c1-3-17-16(19-13-7-8-15(10-13)21-2)18-11-12-5-4-6-14(20)9-12;/h4-6,9,13,15,20H,3,7-8,10-11H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 435.38 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111528812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).