2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine

C14H23N3O2S — CID 111127340

IUPAC2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
SMILESC/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)NC(C)C
InChIInChI=1S/C14H23N3O2S/c1-11(2)17-14(15-3)16-9-12-5-7-13(8-6-12)10-20(4,18)19/h5-8,11H,9-10H2,1-4H3,(H2,15,16,17)
InChIKeyIBJXYSWRJRQRDA-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.30
Rot. Bonds5

About 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine

2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine (PubChem CID 111127340) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
PubChem CID111127340
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
SMILESC/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)NC(C)C
InChIInChI=1S/C14H23N3O2S/c1-11(2)17-14(15-3)16-9-12-5-7-13(8-6-12)10-20(4,18)19/h5-8,11H,9-10H2,1-4H3,(H2,15,16,17)
InChIKeyIBJXYSWRJRQRDA-UHFFFAOYSA-N
XLogP1.30
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.30
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'}

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Related Compounds

2-methyl-1-(5-methylhexyl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111579997
1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125183
2-methyl-1-(7-methyloctyl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111204848
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111000644
N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide
CID 111125420
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine
CID 111386037
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111900095
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111900094
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine;hydroiodide
CID 111386036
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111678226
1-(3,3-diphenylpropyl)-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111233814
2-methyl-1-propan-2-yl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111124896

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine?
The IUPAC name of 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine (CID 111127340) is 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine.
What is the SMILES notation for 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine?
The canonical SMILES for 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine is C/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)NC(C)C.
What is the InChIKey of 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine?
The InChIKey is IBJXYSWRJRQRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-11(2)17-14(15-3)16-9-12-5-7-13(8-6-12)10-20(4,18)19/h5-8,11H,9-10H2,1-4H3,(H2,15,16,17).
What are the key properties of 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine?
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine has a molecular weight of 297.42 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine is sourced from PubChem (CID 111127340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).