1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C15H23N7O2S — CID 111706857

IUPAC1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)N(C)C)NCc1ncnn1C
InChIInChI=1S/C15H23N7O2S/c1-16-15(18-10-14-19-11-20-22(14)4)17-9-12-7-5-6-8-13(12)25(23,24)21(2)3/h5-8,11H,9-10H2,1-4H3,(H2,16,17,18)
InChIKeyNWMNYOWSKHAEEY-UHFFFAOYSA-N
MW365.46 g/mol
LogP-0.07
Rot. Bonds6

About 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111706857) has the molecular formula C15H23N7O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111706857
Molecular FormulaC15H23N7O2S
Molecular Weight365.46 g/mol
Exact Mass365.16
IUPAC Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)N(C)C)NCc1ncnn1C
InChIInChI=1S/C15H23N7O2S/c1-16-15(18-10-14-19-11-20-22(14)4)17-9-12-7-5-6-8-13(12)25(23,24)21(2)3/h5-8,11H,9-10H2,1-4H3,(H2,16,17,18)
InChIKeyNWMNYOWSKHAEEY-UHFFFAOYSA-N
XLogP-0.07
TPSA104.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705163
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359573
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110914553
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine
CID 111891219
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905374
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215724
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111707739
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943432
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705144
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691875
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706521
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705050

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111706857) is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(/NCc1ccccc1S(=O)(=O)N(C)C)NCc1ncnn1C.
What is the InChIKey of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is NWMNYOWSKHAEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O2S/c1-16-15(18-10-14-19-11-20-22(14)4)17-9-12-7-5-6-8-13(12)25(23,24)21(2)3/h5-8,11H,9-10H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 365.46 g/mol, XLogP of -0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111706857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).