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

C14H24N4O2S — CID 111037892

IUPAC1,1,3,3-tetramethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCNS(=O)(=O)Cc1ccc(CN=C(N(C)C)N(C)C)cc1
InChIInChI=1S/C14H24N4O2S/c1-15-21(19,20)11-13-8-6-12(7-9-13)10-16-14(17(2)3)18(4)5/h6-9,15H,10-11H2,1-5H3
InChIKeyXVPBYTQFEBFBLO-UHFFFAOYSA-N
MW312.44 g/mol
LogP0.71
Rot. Bonds5

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

1,1,3,3-tetramethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111037892) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111037892
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name1,1,3,3-tetramethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCNS(=O)(=O)Cc1ccc(CN=C(N(C)C)N(C)C)cc1
InChIInChI=1S/C14H24N4O2S/c1-15-21(19,20)11-13-8-6-12(7-9-13)10-16-14(17(2)3)18(4)5/h6-9,15H,10-11H2,1-5H3
InChIKeyXVPBYTQFEBFBLO-UHFFFAOYSA-N
XLogP0.71
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 50.71
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-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111046428
1-butyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111151392
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine
CID 111850138
1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110988680
4-[[bis(dimethylamino)methylideneamino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111040962
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 75511970
1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110988679
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111286596
1-(3,4-dimethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037871
2-[(4-ethenylphenyl)methyl]-1,1,3,3-tetramethylguanidine
CID 101376340
1,1,3,3-tetramethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111064851
1-(3-ethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037889

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1,1,3,3-tetramethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111037892) is 1,1,3,3-tetramethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1,1,3,3-tetramethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine is CNS(=O)(=O)Cc1ccc(CN=C(N(C)C)N(C)C)cc1.
What is the InChIKey of 1,1,3,3-tetramethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is XVPBYTQFEBFBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-15-21(19,20)11-13-8-6-12(7-9-13)10-16-14(17(2)3)18(4)5/h6-9,15H,10-11H2,1-5H3.
What are the key properties of 1,1,3,3-tetramethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
1,1,3,3-tetramethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 312.44 g/mol, XLogP of 0.71, 5 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-(methylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111037892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).