1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

C16H26IN3O4S — CID 111141816

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H25N3O4S.HI/c1-3-17-16(19-13-8-9-24(21,22)11-13)18-10-15(20)12-4-6-14(23-2)7-5-12;/h4-7,13,15,20H,3,8-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyCWQJDBJFYLRJBG-UHFFFAOYSA-N
MW483.37 g/mol
LogP1.09
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111141816) has the molecular formula C16H26IN3O4S and a molecular weight of 483.37 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111141816
Molecular FormulaC16H26IN3O4S
Molecular Weight483.37 g/mol
Exact Mass483.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H25N3O4S.HI/c1-3-17-16(19-13-8-9-24(21,22)11-13)18-10-15(20)12-4-6-14(23-2)7-5-12;/h4-7,13,15,20H,3,8-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyCWQJDBJFYLRJBG-UHFFFAOYSA-N
XLogP1.09
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111141626
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methoxyphenoxy)propyl]guanidine
CID 111787951
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111142106
1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111991122
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111990912
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111755216
2-[2-(4-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111510743
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
CID 111792272
2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111141466
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111141926
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993700
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 111141442

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111141816) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(OC)cc1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is CWQJDBJFYLRJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S.HI/c1-3-17-16(19-13-8-9-24(21,22)11-13)18-10-15(20)12-4-6-14(23-2)7-5-12;/h4-7,13,15,20H,3,8-11H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 483.37 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111141816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).