2-(2,2-diethyl-4-hydroxybutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

C15H32IN3O3S — CID 111789831

IUPAC2-(2,2-diethyl-4-hydroxybutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H31N3O3S.HI/c1-4-15(5-2,8-9-19)12-17-14(16-6-3)18-13-7-10-22(20,21)11-13;/h13,19H,4-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyOPLOKBXUVNTGHU-UHFFFAOYSA-N
MW461.41 g/mol
LogP1.54
Rot. Bonds8

About 2-(2,2-diethyl-4-hydroxybutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

2-(2,2-diethyl-4-hydroxybutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (PubChem CID 111789831) has the molecular formula C15H32IN3O3S and a molecular weight of 461.41 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,2-diethyl-4-hydroxybutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
PubChem CID111789831
Molecular FormulaC15H32IN3O3S
Molecular Weight461.41 g/mol
Exact Mass461.12
IUPAC Name2-(2,2-diethyl-4-hydroxybutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H31N3O3S.HI/c1-4-15(5-2,8-9-19)12-17-14(16-6-3)18-13-7-10-22(20,21)11-13;/h13,19H,4-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyOPLOKBXUVNTGHU-UHFFFAOYSA-N
XLogP1.54
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 51.54
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-cyclopentyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111789769
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
2-(4,4-dimethylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111772379
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine
CID 111143342
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111143037
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide
CID 111761102
2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792455
2-(2,2-dimethyl-5-phenylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792287
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111141576
N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111141508
2-[2-(4-bromophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143546
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111143651

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (CID 111789831) is 2-(2,2-diethyl-4-hydroxybutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(CC)(CC)CCO)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The InChIKey is OPLOKBXUVNTGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3S.HI/c1-4-15(5-2,8-9-19)12-17-14(16-6-3)18-13-7-10-22(20,21)11-13;/h13,19H,4-12H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
2-(2,2-diethyl-4-hydroxybutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 461.41 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111789831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).