1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine

C18H26N4O2S2 — CID 111349576

IUPAC1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)NCCc1cccs1
InChIInChI=1S/C18H26N4O2S2/c1-3-20-18(21-11-10-17-5-4-12-25-17)22-13-15-6-8-16(9-7-15)14-26(23,24)19-2/h4-9,12,19H,3,10-11,13-14H2,1-2H3,(H2,20,21,22)
InChIKeyBJFOFDLNMKHSLC-UHFFFAOYSA-N
MW394.57 g/mol
LogP2.10
Rot. Bonds9

About 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine

1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111349576) has the molecular formula C18H26N4O2S2 and a molecular weight of 394.57 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111349576
Molecular FormulaC18H26N4O2S2
Molecular Weight394.57 g/mol
Exact Mass394.15
IUPAC Name1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)NCCc1cccs1
InChIInChI=1S/C18H26N4O2S2/c1-3-20-18(21-11-10-17-5-4-12-25-17)22-13-15-6-8-16(9-7-15)14-26(23,24)19-2/h4-9,12,19H,3,10-11,13-14H2,1-2H3,(H2,20,21,22)
InChIKeyBJFOFDLNMKHSLC-UHFFFAOYSA-N
XLogP2.10
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[(4-sulfamoylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349918
4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111349236
methyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate
CID 111162442
1-butyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111151392
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349668
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258045
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111531604
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257962
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111350790
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine
CID 111850138
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349627
1-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine (CID 111349576) is 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine is CCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)NCCc1cccs1.
What is the InChIKey of 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is BJFOFDLNMKHSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S2/c1-3-20-18(21-11-10-17-5-4-12-25-17)22-13-15-6-8-16(9-7-15)14-26(23,24)19-2/h4-9,12,19H,3,10-11,13-14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 394.57 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111349576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).