2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine

C16H25ClN4O2S2 — CID 111833125

IUPAC2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCCS(=O)(=O)N1CCSCC1
InChIInChI=1S/C16H25ClN4O2S2/c1-2-18-16(20-13-14-3-5-15(17)6-4-14)19-7-12-25(22,23)21-8-10-24-11-9-21/h3-6H,2,7-13H2,1H3,(H2,18,19,20)
InChIKeyOXRBMJLVXUNMNM-UHFFFAOYSA-N
MW404.99 g/mol
LogP1.77
Rot. Bonds7

About 2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine

2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine (PubChem CID 111833125) has the molecular formula C16H25ClN4O2S2 and a molecular weight of 404.99 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
PubChem CID111833125
Molecular FormulaC16H25ClN4O2S2
Molecular Weight404.99 g/mol
Exact Mass404.11
IUPAC Name2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCCS(=O)(=O)N1CCSCC1
InChIInChI=1S/C16H25ClN4O2S2/c1-2-18-16(20-13-14-3-5-15(17)6-4-14)19-7-12-25(22,23)21-8-10-24-11-9-21/h3-6H,2,7-13H2,1H3,(H2,18,19,20)
InChIKeyOXRBMJLVXUNMNM-UHFFFAOYSA-N
XLogP1.77
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.99
LogP ≤ 51.77
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 2-[(4-chlorophenyl)methyl]-1-ethyl-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-[(4-chlorophenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833123
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833378
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833508
1-ethyl-2-(2-methylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833200
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111982711
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111982710
1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833655
1-[2-(benzenesulfonyl)ethyl]-2-[(4-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111131467
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111131064
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 109418666
1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833654
2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111132322

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine (CID 111833125) is 2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine is CCN/C(=N\Cc1ccc(Cl)cc1)NCCS(=O)(=O)N1CCSCC1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The InChIKey is OXRBMJLVXUNMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O2S2/c1-2-18-16(20-13-14-3-5-15(17)6-4-14)19-7-12-25(22,23)21-8-10-24-11-9-21/h3-6H,2,7-13H2,1H3,(H2,18,19,20).
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine has a molecular weight of 404.99 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine is sourced from PubChem (CID 111833125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).