1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine

C15H23N3O3S — CID 111141409

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CO)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H23N3O3S/c1-2-16-15(18-14-7-8-22(20,21)11-14)17-9-12-5-3-4-6-13(12)10-19/h3-6,14,19H,2,7-11H2,1H3,(H2,16,17,18)
InChIKeyUCZSRHOZMXEXTD-UHFFFAOYSA-N
MW325.43 g/mol
LogP0.42
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine (PubChem CID 111141409) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
PubChem CID111141409
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CO)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H23N3O3S/c1-2-16-15(18-14-7-8-22(20,21)11-14)17-9-12-5-3-4-6-13(12)10-19/h3-6,14,19H,2,7-11H2,1H3,(H2,16,17,18)
InChIKeyUCZSRHOZMXEXTD-UHFFFAOYSA-N
XLogP0.42
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 50.42
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-[[2-(hydroxymethyl)phenyl]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-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111142990
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111141665
1-cyclohexyl-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110959406
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
CID 111141062
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
2-(1-benzofuran-2-ylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111140537
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
CID 111792272
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111141123
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-(methoxymethyl)phenyl]methyl]guanidine
CID 111140359
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111140488
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-(hydroxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine (CID 111141409) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1CO)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine?
The InChIKey is UCZSRHOZMXEXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-2-16-15(18-14-7-8-22(20,21)11-14)17-9-12-5-3-4-6-13(12)10-19/h3-6,14,19H,2,7-11H2,1H3,(H2,16,17,18).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine has a molecular weight of 325.43 g/mol, XLogP of 0.42, 5 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-[[2-(hydroxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111141409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).