1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine

C16H28N4O3S3 — CID 109418666

IUPAC1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCS(=O)(=O)N1CCSCC1
InChIInChI=1S/C16H28N4O3S3/c1-3-17-15(19-13-16(2,21)14-5-4-9-25-14)18-6-12-26(22,23)20-7-10-24-11-8-20/h4-5,9,21H,3,6-8,10-13H2,1-2H3,(H2,17,18,19)
InChIKeyUPRYTIUNSZVWHN-UHFFFAOYSA-N
MW420.63 g/mol
LogP0.89
Rot. Bonds8

About 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine (PubChem CID 109418666) has the molecular formula C16H28N4O3S3 and a molecular weight of 420.63 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
PubChem CID109418666
Molecular FormulaC16H28N4O3S3
Molecular Weight420.63 g/mol
Exact Mass420.13
IUPAC Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCS(=O)(=O)N1CCSCC1
InChIInChI=1S/C16H28N4O3S3/c1-3-17-15(19-13-16(2,21)14-5-4-9-25-14)18-6-12-26(22,23)20-7-10-24-11-8-20/h4-5,9,21H,3,6-8,10-13H2,1-2H3,(H2,17,18,19)
InChIKeyUPRYTIUNSZVWHN-UHFFFAOYSA-N
XLogP0.89
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.63
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)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-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3-methylsulfonylpropyl)guanidine
CID 109419618
1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420051
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420460
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419846
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420474
methyl 3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanoate
CID 109419694
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419502
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419382
1-(4,4-dimethylpentyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420541
1-(2-ethoxyethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418706
1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833655
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 109419447

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine (CID 109418666) is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine is CCN/C(=N\CC(C)(O)c1cccs1)NCCS(=O)(=O)N1CCSCC1.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The InChIKey is UPRYTIUNSZVWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S3/c1-3-17-15(19-13-16(2,21)14-5-4-9-25-14)18-6-12-26(22,23)20-7-10-24-11-8-20/h4-5,9,21H,3,6-8,10-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine has a molecular weight of 420.63 g/mol, XLogP of 0.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine is sourced from PubChem (CID 109418666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).