1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine

C17H23N3O2S2 — CID 111258045

IUPAC1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)NCc1cccs1
InChIInChI=1S/C17H23N3O2S2/c1-3-18-17(20-12-16-5-4-10-23-16)19-11-14-6-8-15(9-7-14)13-24(2,21)22/h4-10H,3,11-13H2,1-2H3,(H2,18,19,20)
InChIKeyCDGUHAJBGDXUFA-UHFFFAOYSA-N
MW365.52 g/mol
LogP2.55
Rot. Bonds7

About 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine

1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111258045) has the molecular formula C17H23N3O2S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111258045
Molecular FormulaC17H23N3O2S2
Molecular Weight365.52 g/mol
Exact Mass365.12
IUPAC Name1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)NCc1cccs1
InChIInChI=1S/C17H23N3O2S2/c1-3-18-17(20-12-16-5-4-10-23-16)19-11-14-6-8-15(9-7-14)13-24(2,21)22/h4-10H,3,11-13H2,1-2H3,(H2,18,19,20)
InChIKeyCDGUHAJBGDXUFA-UHFFFAOYSA-N
XLogP2.55
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 52.55
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'}

Analyze 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)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-[(4-methylsulfonylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257645
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257962
4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111257893
1-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258723
1-ethyl-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111257719
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349576
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257463
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111967306
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111635763
1-ethyl-3-(2-methylpropyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111179963
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine
CID 111850396
1-butyl-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111151208

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine (CID 111258045) is 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)NCc1cccs1.
What is the InChIKey of 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is CDGUHAJBGDXUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S2/c1-3-18-17(20-12-16-5-4-10-23-16)19-11-14-6-8-15(9-7-14)13-24(2,21)22/h4-10H,3,11-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine?
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 365.52 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111258045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).