2-methyl-1-(2-methylpropyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine

C15H26N4O2S — CID 111178432

IUPAC2-methyl-1-(2-methylpropyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CS(=O)(=O)NC)cc1)NCC(C)C
InChIInChI=1S/C15H26N4O2S/c1-12(2)9-18-15(16-3)19-10-13-5-7-14(8-6-13)11-22(20,21)17-4/h5-8,12,17H,9-11H2,1-4H3,(H2,16,18,19)
InChIKeyPDNXKNCIJVSTGG-UHFFFAOYSA-N
MW326.47 g/mol
LogP1.06
Rot. Bonds7

About 2-methyl-1-(2-methylpropyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine

2-methyl-1-(2-methylpropyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111178432) has the molecular formula C15H26N4O2S and a molecular weight of 326.47 g/mol. Its IUPAC name is 2-methyl-1-(2-methylpropyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylpropyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111178432
Molecular FormulaC15H26N4O2S
Molecular Weight326.47 g/mol
Exact Mass326.18
IUPAC Name2-methyl-1-(2-methylpropyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CS(=O)(=O)NC)cc1)NCC(C)C
InChIInChI=1S/C15H26N4O2S/c1-12(2)9-18-15(16-3)19-10-13-5-7-14(8-6-13)11-22(20,21)17-4/h5-8,12,17H,9-11H2,1-4H3,(H2,16,18,19)
InChIKeyPDNXKNCIJVSTGG-UHFFFAOYSA-N
XLogP1.06
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-benzyl-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110953648
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111674087
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)guanidine
CID 110949090
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325939
1-benzyl-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110952456
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110913551
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969589
1-benzyl-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110952455
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111177914
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109464953
2-methyl-1-(5-methylhexyl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111579997
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109482521

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111178432) is 2-methyl-1-(2-methylpropyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylpropyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methylpropyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(CS(=O)(=O)NC)cc1)NCC(C)C.
What is the InChIKey of 2-methyl-1-(2-methylpropyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is PDNXKNCIJVSTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2S/c1-12(2)9-18-15(16-3)19-10-13-5-7-14(8-6-13)11-22(20,21)17-4/h5-8,12,17H,9-11H2,1-4H3,(H2,16,18,19).
What are the key properties of 2-methyl-1-(2-methylpropyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
2-methyl-1-(2-methylpropyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 326.47 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylpropyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111178432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).