2-(1-benzofuran-2-ylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine

C16H21N3O3S — CID 111140537

IUPAC2-(1-benzofuran-2-ylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc2ccccc2o1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H21N3O3S/c1-2-17-16(19-13-7-8-23(20,21)11-13)18-10-14-9-12-5-3-4-6-15(12)22-14/h3-6,9,13H,2,7-8,10-11H2,1H3,(H2,17,18,19)
InChIKeyGMCQBHJDUTYVOB-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.67
Rot. Bonds4

About 2-(1-benzofuran-2-ylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine

2-(1-benzofuran-2-ylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (PubChem CID 111140537) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-(1-benzofuran-2-ylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.

Molecular Properties

Compound Name2-(1-benzofuran-2-ylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
PubChem CID111140537
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name2-(1-benzofuran-2-ylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc2ccccc2o1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H21N3O3S/c1-2-17-16(19-13-7-8-23(20,21)11-13)18-10-14-9-12-5-3-4-6-15(12)22-14/h3-6,9,13H,2,7-8,10-11H2,1H3,(H2,17,18,19)
InChIKeyGMCQBHJDUTYVOB-UHFFFAOYSA-N
XLogP1.67
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.67
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'}

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Related Compounds

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-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111141093
2-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111140615
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111141092
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-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111142990
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111140358
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111142958
2-[[3-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143136
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
2-[(3-cyanophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143454
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111141123

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-ylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The IUPAC name of 2-(1-benzofuran-2-ylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (CID 111140537) is 2-(1-benzofuran-2-ylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.
What is the SMILES notation for 2-(1-benzofuran-2-ylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The canonical SMILES for 2-(1-benzofuran-2-ylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is CCN/C(=N\Cc1cc2ccccc2o1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1-benzofuran-2-ylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The InChIKey is GMCQBHJDUTYVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-2-17-16(19-13-7-8-23(20,21)11-13)18-10-14-9-12-5-3-4-6-15(12)22-14/h3-6,9,13H,2,7-8,10-11H2,1H3,(H2,17,18,19).
What are the key properties of 2-(1-benzofuran-2-ylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
2-(1-benzofuran-2-ylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine has a molecular weight of 335.43 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-ylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is sourced from PubChem (CID 111140537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).