1-tert-butyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine

C13H22N4O2S — CID 111046400

IUPAC1-tert-butyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCNS(=O)(=O)c1ccc(C/N=C(\N)NC(C)(C)C)cc1
InChIInChI=1S/C13H22N4O2S/c1-13(2,3)17-12(14)16-9-10-5-7-11(8-6-10)20(18,19)15-4/h5-8,15H,9H2,1-4H3,(H3,14,16,17)
InChIKeyHYECKNZUYMXFSD-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.80
Rot. Bonds4

About 1-tert-butyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine

1-tert-butyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111046400) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-tert-butyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111046400
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name1-tert-butyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCNS(=O)(=O)c1ccc(C/N=C(\N)NC(C)(C)C)cc1
InChIInChI=1S/C13H22N4O2S/c1-13(2,3)17-12(14)16-9-10-5-7-11(8-6-10)20(18,19)15-4/h5-8,15H,9H2,1-4H3,(H3,14,16,17)
InChIKeyHYECKNZUYMXFSD-UHFFFAOYSA-N
XLogP0.80
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.80
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

2-[[4-(methylsulfamoyl)phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 110893252
1-tert-butyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111066714
1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110912100
1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine
CID 62363744
1-(3,4-dimethoxyphenyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111046426
1-tert-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111034041
1,1,3,3-tetramethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111046428
1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine
CID 62531902
2-[4-(methylsulfamoyl)phenyl]acetamide
CID 118211828
1-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111054263
1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111799832
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226032

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (CID 111046400) is 1-tert-butyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is CNS(=O)(=O)c1ccc(C/N=C(\N)NC(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is HYECKNZUYMXFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-13(2,3)17-12(14)16-9-10-5-7-11(8-6-10)20(18,19)15-4/h5-8,15H,9H2,1-4H3,(H3,14,16,17).
What are the key properties of 1-tert-butyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
1-tert-butyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 298.41 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111046400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).