2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine

C18H25N3O2S2 — CID 111349410

IUPAC2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CCCS(=O)(=O)c1ccccc1)NCCc1cccs1
InChIInChI=1S/C18H25N3O2S2/c1-2-19-18(21-13-11-16-8-6-14-24-16)20-12-7-15-25(22,23)17-9-4-3-5-10-17/h3-6,8-10,14H,2,7,11-13,15H2,1H3,(H2,19,20,21)
InChIKeyQGCWNLCOHAQGKE-UHFFFAOYSA-N
MW379.55 g/mol
LogP2.71
Rot. Bonds9

About 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine

2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111349410) has the molecular formula C18H25N3O2S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111349410
Molecular FormulaC18H25N3O2S2
Molecular Weight379.55 g/mol
Exact Mass379.14
IUPAC Name2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CCCS(=O)(=O)c1ccccc1)NCCc1cccs1
InChIInChI=1S/C18H25N3O2S2/c1-2-19-18(21-13-11-16-8-6-14-24-16)20-12-7-15-25(22,23)17-9-4-3-5-10-17/h3-6,8-10,14H,2,7,11-13,15H2,1H3,(H2,19,20,21)
InChIKeyQGCWNLCOHAQGKE-UHFFFAOYSA-N
XLogP2.71
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111257807
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349064
1-ethyl-2-(2-sulfamoylethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351289
2-[3-(benzenesulfonyl)propyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111882450
2-[2-(benzylsulfamoyl)ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349314
1-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111796451
N-[2-[[N'-[3-(benzenesulfonyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927066
1-ethyl-2-(5-methoxypentyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111351434
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136921756
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161326
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400905

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine (CID 111349410) is 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine is CCN/C(=N\CCCS(=O)(=O)c1ccccc1)NCCc1cccs1.
What is the InChIKey of 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is QGCWNLCOHAQGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S2/c1-2-19-18(21-13-11-16-8-6-14-24-16)20-12-7-15-25(22,23)17-9-4-3-5-10-17/h3-6,8-10,14H,2,7,11-13,15H2,1H3,(H2,19,20,21).
What are the key properties of 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine?
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 379.55 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111349410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).