2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine

C13H20N4O2S — CID 110982055

IUPAC2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1ccc(S(=O)(=O)NC)cc1
InChIInChI=1S/C13H20N4O2S/c1-4-9-16-13(14-2)17-10-11-5-7-12(8-6-11)20(18,19)15-3/h4-8,15H,1,9-10H2,2-3H3,(H2,14,16,17)
InChIKeyVZNJSSMUZJNMBA-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.45
Rot. Bonds6

About 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine

2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine (PubChem CID 110982055) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine
PubChem CID110982055
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1ccc(S(=O)(=O)NC)cc1
InChIInChI=1S/C13H20N4O2S/c1-4-9-16-13(14-2)17-10-11-5-7-12(8-6-11)20(18,19)15-3/h4-8,15H,1,9-10H2,2-3H3,(H2,14,16,17)
InChIKeyVZNJSSMUZJNMBA-UHFFFAOYSA-N
XLogP0.45
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.45
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111231512
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111131411
1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981419
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111901027
2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981678
N-methyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110979602
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111200950
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111229219
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111605247
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982056
1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111877632
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377475

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine?
The IUPAC name of 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine (CID 110982055) is 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCc1ccc(S(=O)(=O)NC)cc1.
What is the InChIKey of 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine?
The InChIKey is VZNJSSMUZJNMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-4-9-16-13(14-2)17-10-11-5-7-12(8-6-11)20(18,19)15-3/h4-8,15H,1,9-10H2,2-3H3,(H2,14,16,17).
What are the key properties of 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine?
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine has a molecular weight of 296.40 g/mol, XLogP of 0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 110982055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).