2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

C18H26N4O2S2 — CID 111673734

IUPAC2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NCC(C)Cc1cccs1
InChIInChI=1S/C18H26N4O2S2/c1-14(12-16-4-3-11-25-16)13-22-18(20-2)21-10-9-15-5-7-17(8-6-15)26(19,23)24/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,19,23,24)(H2,20,21,22)
InChIKeyXAYKUOSKBVPUAD-UHFFFAOYSA-N
MW394.57 g/mol
LogP1.98
Rot. Bonds8

About 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (PubChem CID 111673734) has the molecular formula C18H26N4O2S2 and a molecular weight of 394.57 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
PubChem CID111673734
Molecular FormulaC18H26N4O2S2
Molecular Weight394.57 g/mol
Exact Mass394.15
IUPAC Name2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NCC(C)Cc1cccs1
InChIInChI=1S/C18H26N4O2S2/c1-14(12-16-4-3-11-25-16)13-22-18(20-2)21-10-9-15-5-7-17(8-6-15)26(19,23)24/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,19,23,24)(H2,20,21,22)
InChIKeyXAYKUOSKBVPUAD-UHFFFAOYSA-N
XLogP1.98
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 51.98
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

2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111510571
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673272
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111673292
1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111348765
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111614585
2-methyl-1-(3-methylbutyl)-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111494987
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111516755
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]acetamide
CID 111673748
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673042
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111491932
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111674087

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (CID 111673734) is 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is C/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NCC(C)Cc1cccs1.
What is the InChIKey of 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The InChIKey is XAYKUOSKBVPUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S2/c1-14(12-16-4-3-11-25-16)13-22-18(20-2)21-10-9-15-5-7-17(8-6-15)26(19,23)24/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,19,23,24)(H2,20,21,22).
What are the key properties of 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine has a molecular weight of 394.57 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is sourced from PubChem (CID 111673734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).