1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine

C14H23N3O2S — CID 111799832

IUPAC1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1ccccc1CS(C)(=O)=O
InChIInChI=1S/C14H23N3O2S/c1-14(2,3)17-13(15)16-9-11-7-5-6-8-12(11)10-20(4,18)19/h5-8H,9-10H2,1-4H3,(H3,15,16,17)
InChIKeyKVBDKUUHLWFKNP-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.43
Rot. Bonds4

About 1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine

1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine (PubChem CID 111799832) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
PubChem CID111799832
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1ccccc1CS(C)(=O)=O
InChIInChI=1S/C14H23N3O2S/c1-14(2,3)17-13(15)16-9-11-7-5-6-8-12(11)10-20(4,18)19/h5-8H,9-10H2,1-4H3,(H3,15,16,17)
InChIKeyKVBDKUUHLWFKNP-UHFFFAOYSA-N
XLogP1.43
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.43
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

1-tert-butyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111824637
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111799844
1-cyclopentyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 119146547
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine
CID 111799780
1-(3-ethylphenyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111799731
1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111799829
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 111799806
1-tert-butyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052596
1-tert-butyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033230
1-tert-butyl-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111086920
1-tert-butyl-2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]guanidine
CID 111077961
1-tert-butyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810192

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine (CID 111799832) is 1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine is CC(C)(C)N/C(N)=N/Cc1ccccc1CS(C)(=O)=O.
What is the InChIKey of 1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The InChIKey is KVBDKUUHLWFKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-14(2,3)17-13(15)16-9-11-7-5-6-8-12(11)10-20(4,18)19/h5-8H,9-10H2,1-4H3,(H3,15,16,17).
What are the key properties of 1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine?
1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine has a molecular weight of 297.42 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111799832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).