1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(thiophen-2-ylmethyl)guanidine

C13H24N4O2S2 — CID 111257389

IUPAC1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCCCNS(=O)(=O)CC
InChIInChI=1S/C13H24N4O2S2/c1-3-14-13(16-11-12-7-5-10-20-12)15-8-6-9-17-21(18,19)4-2/h5,7,10,17H,3-4,6,8-9,11H2,1-2H3,(H2,14,15,16)
InChIKeyQALKGYLISNRDOT-UHFFFAOYSA-N
MW332.50 g/mol
LogP1.13
Rot. Bonds9

About 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(thiophen-2-ylmethyl)guanidine

1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111257389) has the molecular formula C13H24N4O2S2 and a molecular weight of 332.50 g/mol. Its IUPAC name is 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111257389
Molecular FormulaC13H24N4O2S2
Molecular Weight332.50 g/mol
Exact Mass332.13
IUPAC Name1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCCCNS(=O)(=O)CC
InChIInChI=1S/C13H24N4O2S2/c1-3-14-13(16-11-12-7-5-10-20-12)15-8-6-9-17-21(18,19)4-2/h5,7,10,17H,3-4,6,8-9,11H2,1-2H3,(H2,14,15,16)
InChIKeyQALKGYLISNRDOT-UHFFFAOYSA-N
XLogP1.13
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 51.13
H-Bond Donors ≤ 53
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-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893685
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111257807
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-ethyl-3-propyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111225400
1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 110974619
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111257843
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine
CID 111881657
1-(3-benzylsulfonylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258790
1-(3-cyclopropylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111794805
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111146787
3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111259245
1-(2-butoxyethyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260334

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(thiophen-2-ylmethyl)guanidine (CID 111257389) is 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1cccs1)NCCCNS(=O)(=O)CC.
What is the InChIKey of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is QALKGYLISNRDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S2/c1-3-14-13(16-11-12-7-5-10-20-12)15-8-6-9-17-21(18,19)4-2/h5,7,10,17H,3-4,6,8-9,11H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(thiophen-2-ylmethyl)guanidine?
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 332.50 g/mol, XLogP of 1.13, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111257389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).