1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide

C21H28IN3O3S — CID 111140488

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COc2ccccc2)cc1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C21H27N3O3S.HI/c1-2-22-21(24-19-12-13-28(25,26)16-19)23-14-17-8-10-18(11-9-17)15-27-20-6-4-3-5-7-20;/h3-11,19H,2,12-16H2,1H3,(H2,22,23,24);1H
InChIKeyCUOOZDYQNLUZMJ-UHFFFAOYSA-N
MW529.44 g/mol
LogP3.13
Rot. Bonds7

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111140488) has the molecular formula C21H28IN3O3S and a molecular weight of 529.44 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111140488
Molecular FormulaC21H28IN3O3S
Molecular Weight529.44 g/mol
Exact Mass529.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COc2ccccc2)cc1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C21H27N3O3S.HI/c1-2-22-21(24-19-12-13-28(25,26)16-19)23-14-17-8-10-18(11-9-17)15-27-20-6-4-3-5-7-20;/h3-11,19H,2,12-16H2,1H3,(H2,22,23,24);1H
InChIKeyCUOOZDYQNLUZMJ-UHFFFAOYSA-N
XLogP3.13
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
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-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide
CID 111761072
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111142958
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111140358
2-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143376
1,3-diethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110926802
benzyl 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate
CID 111141103
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111140359
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111141409
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111140409
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111141957
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111142993
2-[(3-cyanophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143454

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111140488) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(COc2ccccc2)cc1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is CUOOZDYQNLUZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S.HI/c1-2-22-21(24-19-12-13-28(25,26)16-19)23-14-17-8-10-18(11-9-17)15-27-20-6-4-3-5-7-20;/h3-11,19H,2,12-16H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 529.44 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111140488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).