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

C17H28IN3O4S — CID 111141926

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COc1cccc(C)c1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C17H27N3O4S.HI/c1-3-18-17(20-14-7-8-25(22,23)12-14)19-10-15(21)11-24-16-6-4-5-13(2)9-16;/h4-6,9,14-15,21H,3,7-8,10-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyNUSWGRPLEZVJFV-UHFFFAOYSA-N
MW497.40 g/mol
LogP1.09
Rot. Bonds7

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

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111141926) has the molecular formula C17H28IN3O4S and a molecular weight of 497.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
PubChem CID111141926
Molecular FormulaC17H28IN3O4S
Molecular Weight497.40 g/mol
Exact Mass497.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COc1cccc(C)c1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C17H27N3O4S.HI/c1-3-18-17(20-14-7-8-25(22,23)12-14)19-10-15(21)11-24-16-6-4-5-13(2)9-16;/h4-6,9,14-15,21H,3,7-8,10-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyNUSWGRPLEZVJFV-UHFFFAOYSA-N
XLogP1.09
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
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-tert-butyl-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 110964634
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111141816
1-cyclopropyl-3-ethyl-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine
CID 110987944
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide
CID 111143344
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide
CID 111141624
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111142958
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111755216
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111501917
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-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111140488
1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402065
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111140358

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide (CID 111141926) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(O)COc1cccc(C)c1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is NUSWGRPLEZVJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S.HI/c1-3-18-17(20-14-7-8-25(22,23)12-14)19-10-15(21)11-24-16-6-4-5-13(2)9-16;/h4-6,9,14-15,21H,3,7-8,10-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 497.40 g/mol, XLogP of 1.09, 7 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-3-(3-methylphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111141926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).