2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-prop-2-enylguanidine

C13H20N4O2S — CID 110914558

IUPAC2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/Cc1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C13H20N4O2S/c1-4-9-15-13(14)16-10-11-7-5-6-8-12(11)20(18,19)17(2)3/h4-8H,1,9-10H2,2-3H3,(H3,14,15,16)
InChIKeyGBVJQKQCFCYDAC-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.53
Rot. Bonds6

About 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-prop-2-enylguanidine

2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-prop-2-enylguanidine (PubChem CID 110914558) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-prop-2-enylguanidine
PubChem CID110914558
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/Cc1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C13H20N4O2S/c1-4-9-15-13(14)16-10-11-7-5-6-8-12(11)20(18,19)17(2)3/h4-8H,1,9-10H2,2-3H3,(H3,14,15,16)
InChIKeyGBVJQKQCFCYDAC-UHFFFAOYSA-N
XLogP0.53
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 110914565
2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine
CID 111456477
2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine;hydroiodide
CID 111456476
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110913863
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111039747
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111598017
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956660
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-prop-2-enylguanidine
CID 111824658
4-acetyl-N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 110963881
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111947985
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111203938
3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496673

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-prop-2-enylguanidine?
The IUPAC name of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-prop-2-enylguanidine (CID 110914558) is 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-prop-2-enylguanidine.
What is the SMILES notation for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-prop-2-enylguanidine?
The canonical SMILES for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-prop-2-enylguanidine is C=CCN/C(N)=N/Cc1ccccc1S(=O)(=O)N(C)C.
What is the InChIKey of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-prop-2-enylguanidine?
The InChIKey is GBVJQKQCFCYDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-4-9-15-13(14)16-10-11-7-5-6-8-12(11)20(18,19)17(2)3/h4-8H,1,9-10H2,2-3H3,(H3,14,15,16).
What are the key properties of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-prop-2-enylguanidine?
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-prop-2-enylguanidine has a molecular weight of 296.40 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-prop-2-enylguanidine is sourced from PubChem (CID 110914558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).