1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-methylsulfonylpropyl)guanidine

C14H26N4O2S2 — CID 111531261

IUPAC1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-methylsulfonylpropyl)guanidine
SMILESCCN/C(=N\CCCS(C)(=O)=O)NCCc1ncc(CC)s1
InChIInChI=1S/C14H26N4O2S2/c1-4-12-11-18-13(21-12)7-9-17-14(15-5-2)16-8-6-10-22(3,19)20/h11H,4-10H2,1-3H3,(H2,15,16,17)
InChIKeyUVIHWRZLIVKBGX-UHFFFAOYSA-N
MW346.52 g/mol
LogP1.24
Rot. Bonds9

About 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-methylsulfonylpropyl)guanidine

1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-methylsulfonylpropyl)guanidine (PubChem CID 111531261) has the molecular formula C14H26N4O2S2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-methylsulfonylpropyl)guanidine
PubChem CID111531261
Molecular FormulaC14H26N4O2S2
Molecular Weight346.52 g/mol
Exact Mass346.15
IUPAC Name1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-methylsulfonylpropyl)guanidine
SMILESCCN/C(=N\CCCS(C)(=O)=O)NCCc1ncc(CC)s1
InChIInChI=1S/C14H26N4O2S2/c1-4-12-11-18-13(21-12)7-9-17-14(15-5-2)16-8-6-10-22(3,19)20/h11H,4-10H2,1-3H3,(H2,15,16,17)
InChIKeyUVIHWRZLIVKBGX-UHFFFAOYSA-N
XLogP1.24
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111532762
N-ethyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111531806
2-(3-anilinopropyl)-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111533086
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111533442
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(4-morpholin-4-ylbutyl)guanidine
CID 111533277
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111531652
2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111531383
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 111511673
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111531292
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 111510580
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111533298
N-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111533482

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-methylsulfonylpropyl)guanidine (CID 111531261) is 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-methylsulfonylpropyl)guanidine is CCN/C(=N\CCCS(C)(=O)=O)NCCc1ncc(CC)s1.
What is the InChIKey of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-methylsulfonylpropyl)guanidine?
The InChIKey is UVIHWRZLIVKBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2S2/c1-4-12-11-18-13(21-12)7-9-17-14(15-5-2)16-8-6-10-22(3,19)20/h11H,4-10H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-methylsulfonylpropyl)guanidine?
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-methylsulfonylpropyl)guanidine has a molecular weight of 346.52 g/mol, XLogP of 1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 111531261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).