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

C10H16N4O2S — CID 110915238

IUPAC2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(\N)NCc1cccc(S(=O)(=O)NC)c1
InChIInChI=1S/C10H16N4O2S/c1-12-10(11)14-7-8-4-3-5-9(6-8)17(15,16)13-2/h3-6,13H,7H2,1-2H3,(H3,11,12,14)
InChIKeyHFBJDBGWHSCVQQ-UHFFFAOYSA-N
MW256.33 g/mol
LogP-0.37
Rot. Bonds4

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

2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 110915238) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
PubChem CID110915238
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(\N)NCc1cccc(S(=O)(=O)NC)c1
InChIInChI=1S/C10H16N4O2S/c1-12-10(11)14-7-8-4-3-5-9(6-8)17(15,16)13-2/h3-6,13H,7H2,1-2H3,(H3,11,12,14)
InChIKeyHFBJDBGWHSCVQQ-UHFFFAOYSA-N
XLogP-0.37
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 5-0.37
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'}

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Related Compounds

1-(furan-2-ylmethyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110933933
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111247529
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111358075
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111609761
N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110960955
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111283024
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172500
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111691236
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111602785
1-(3-butoxypropyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111239392
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 109469665
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111354941

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]guanidine (CID 110915238) is 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]guanidine is C/N=C(\N)NCc1cccc(S(=O)(=O)NC)c1.
What is the InChIKey of 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is HFBJDBGWHSCVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-12-10(11)14-7-8-4-3-5-9(6-8)17(15,16)13-2/h3-6,13H,7H2,1-2H3,(H3,11,12,14).
What are the key properties of 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]guanidine?
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 256.33 g/mol, XLogP of -0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110915238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).