2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

C21H32N4O2S2 — CID 111581798

IUPAC2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1CS(=O)(=O)NC(C)C)NCC(C)(C)c1cccs1
InChIInChI=1S/C21H32N4O2S2/c1-16(2)25-29(26,27)14-18-10-7-6-9-17(18)13-23-20(22-5)24-15-21(3,4)19-11-8-12-28-19/h6-12,16,25H,13-15H2,1-5H3,(H2,22,23,24)
InChIKeyHCMCJDNRXGIHFM-UHFFFAOYSA-N
MW436.65 g/mol
LogP3.22
Rot. Bonds9

About 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111581798) has the molecular formula C21H32N4O2S2 and a molecular weight of 436.65 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111581798
Molecular FormulaC21H32N4O2S2
Molecular Weight436.65 g/mol
Exact Mass436.20
IUPAC Name2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1CS(=O)(=O)NC(C)C)NCC(C)(C)c1cccs1
InChIInChI=1S/C21H32N4O2S2/c1-16(2)25-29(26,27)14-18-10-7-6-9-17(18)13-23-20(22-5)24-15-21(3,4)19-11-8-12-28-19/h6-12,16,25H,13-15H2,1-5H3,(H2,22,23,24)
InChIKeyHCMCJDNRXGIHFM-UHFFFAOYSA-N
XLogP3.22
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.65
LogP ≤ 53.22
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-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582689
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582393
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111893502
N-tert-butyl-2-[[N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383857
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581863
1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151607
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111132029
2-methyl-1-(2-phenylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111342662
1-(2-methoxyethyl)-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110940082
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111581927
2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703444
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111881463

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111581798) is 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccccc1CS(=O)(=O)NC(C)C)NCC(C)(C)c1cccs1.
What is the InChIKey of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is HCMCJDNRXGIHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S2/c1-16(2)25-29(26,27)14-18-10-7-6-9-17(18)13-23-20(22-5)24-15-21(3,4)19-11-8-12-28-19/h6-12,16,25H,13-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 436.65 g/mol, XLogP of 3.22, 9 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-2-thiophen-2-ylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111581798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).