2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

C16H32IN3O3S — CID 111141168

IUPAC2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCOC1CCCCC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H31N3O3S.HI/c1-2-17-16(19-14-9-12-23(20,21)13-14)18-10-6-11-22-15-7-4-3-5-8-15;/h14-15H,2-13H2,1H3,(H2,17,18,19);1H
InChIKeyRBFAQOXXOFNZBQ-UHFFFAOYSA-N
MW473.42 g/mol
LogP2.09
Rot. Bonds7

About 2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (PubChem CID 111141168) has the molecular formula C16H32IN3O3S and a molecular weight of 473.42 g/mol. Its IUPAC name is 2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
PubChem CID111141168
Molecular FormulaC16H32IN3O3S
Molecular Weight473.42 g/mol
Exact Mass473.12
IUPAC Name2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCOC1CCCCC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H31N3O3S.HI/c1-2-17-16(19-14-9-12-23(20,21)13-14)18-10-6-11-22-15-7-4-3-5-8-15;/h14-15H,2-13H2,1H3,(H2,17,18,19);1H
InChIKeyRBFAQOXXOFNZBQ-UHFFFAOYSA-N
XLogP2.09
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;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

2-(2-cycloheptyloxyethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111827751
3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111397358
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111141576
1-cyclopentyl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine
CID 110990933
2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792455
2-(4,4-dimethylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111772379
methyl 5-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111143203
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111142456
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine
CID 111143342
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111142358
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111140751
N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111141508

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (CID 111141168) is 2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCOC1CCCCC1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The InChIKey is RBFAQOXXOFNZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3S.HI/c1-2-17-16(19-14-9-12-23(20,21)13-14)18-10-6-11-22-15-7-4-3-5-8-15;/h14-15H,2-13H2,1H3,(H2,17,18,19);1H.
What are the key properties of 2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 473.42 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111141168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).