1,1,3,3-tetramethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine

C13H22N4O2S — CID 111046428

IUPAC1,1,3,3-tetramethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCNS(=O)(=O)c1ccc(CN=C(N(C)C)N(C)C)cc1
InChIInChI=1S/C13H22N4O2S/c1-14-20(18,19)12-8-6-11(7-9-12)10-15-13(16(2)3)17(4)5/h6-9,14H,10H2,1-5H3
InChIKeyAVWIOHBCAZLJDG-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.57
Rot. Bonds4

About 1,1,3,3-tetramethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine

1,1,3,3-tetramethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111046428) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111046428
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name1,1,3,3-tetramethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCNS(=O)(=O)c1ccc(CN=C(N(C)C)N(C)C)cc1
InChIInChI=1S/C13H22N4O2S/c1-14-20(18,19)12-8-6-11(7-9-12)10-15-13(16(2)3)17(4)5/h6-9,14H,10H2,1-5H3
InChIKeyAVWIOHBCAZLJDG-UHFFFAOYSA-N
XLogP0.57
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.57
H-Bond Donors ≤ 51
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

1,1,3,3-tetramethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111037892
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 75511970
1-tert-butyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111046400
1-butyl-3-ethyl-1-methyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111158709
4-[[[ethylamino-[[4-(methylsulfamoyl)phenyl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873698
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111002083
2-[[4-(methylsulfamoyl)phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 110893252
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226032
4-[[bis(dimethylamino)methylideneamino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111040962
1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110978655
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982056
1-ethyl-3-(2-ethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111890928

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1,1,3,3-tetramethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (CID 111046428) is 1,1,3,3-tetramethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1,1,3,3-tetramethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is CNS(=O)(=O)c1ccc(CN=C(N(C)C)N(C)C)cc1.
What is the InChIKey of 1,1,3,3-tetramethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is AVWIOHBCAZLJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-14-20(18,19)12-8-6-11(7-9-12)10-15-13(16(2)3)17(4)5/h6-9,14H,10H2,1-5H3.
What are the key properties of 1,1,3,3-tetramethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
1,1,3,3-tetramethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 298.41 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111046428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).