1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine

C14H20FN3O3S — CID 111792344

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(O)c(F)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H20FN3O3S/c1-2-16-14(18-11-5-6-22(20,21)9-11)17-8-10-3-4-13(19)12(15)7-10/h3-4,7,11,19H,2,5-6,8-9H2,1H3,(H2,16,17,18)
InChIKeyXFJAOJWWZPNAIY-UHFFFAOYSA-N
MW329.40 g/mol
LogP0.77
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine (PubChem CID 111792344) has the molecular formula C14H20FN3O3S and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
PubChem CID111792344
Molecular FormulaC14H20FN3O3S
Molecular Weight329.40 g/mol
Exact Mass329.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(O)c(F)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H20FN3O3S/c1-2-16-14(18-11-5-6-22(20,21)9-11)17-8-10-3-4-13(19)12(15)7-10/h3-4,7,11,19H,2,5-6,8-9H2,1H3,(H2,16,17,18)
InChIKeyXFJAOJWWZPNAIY-UHFFFAOYSA-N
XLogP0.77
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.77
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'}

Analyze 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111142993
2-[(4-bromo-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111141950
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111979019
1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine
CID 111792342
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979018
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111142810
2-[(3-bromo-5-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143562
2-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143376
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111140559
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-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111140358
2-[[3-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143136

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine (CID 111792344) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(O)c(F)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine?
The InChIKey is XFJAOJWWZPNAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3S/c1-2-16-14(18-11-5-6-22(20,21)9-11)17-8-10-3-4-13(19)12(15)7-10/h3-4,7,11,19H,2,5-6,8-9H2,1H3,(H2,16,17,18).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine has a molecular weight of 329.40 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 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-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine is sourced from PubChem (CID 111792344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).