1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

C15H24IN3O2S — CID 111799829

IUPAC1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCS(=O)(=O)Cc1ccccc1C/N=C(\N)NCC1CCC1.I
InChIInChI=1S/C15H23N3O2S.HI/c1-21(19,20)11-14-8-3-2-7-13(14)10-18-15(16)17-9-12-5-4-6-12;/h2-3,7-8,12H,4-6,9-11H2,1H3,(H3,16,17,18);1H
InChIKeyJGOOCLRQYJGQTB-UHFFFAOYSA-N
MW437.35 g/mol
LogP2.05
Rot. Bonds6

About 1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111799829) has the molecular formula C15H24IN3O2S and a molecular weight of 437.35 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111799829
Molecular FormulaC15H24IN3O2S
Molecular Weight437.35 g/mol
Exact Mass437.06
IUPAC Name1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCS(=O)(=O)Cc1ccccc1C/N=C(\N)NCC1CCC1.I
InChIInChI=1S/C15H23N3O2S.HI/c1-21(19,20)11-14-8-3-2-7-13(14)10-18-15(16)17-9-12-5-4-6-12;/h2-3,7-8,12H,4-6,9-11H2,1H3,(H3,16,17,18);1H
InChIKeyJGOOCLRQYJGQTB-UHFFFAOYSA-N
XLogP2.05
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 52.05
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 111799806
1-(cyclobutylmethyl)-2-[[2-(ethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111054224
1-cyclopentyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 119146547
1-(cyclobutylmethyl)-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111071676
1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111799832
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111799844
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine
CID 111799780
1-(cyclobutylmethyl)-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111050659
2-[(2-methoxyphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119120999
1-(cyclobutylmethyl)-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine
CID 111084029
1-(cyclobutylmethyl)-2-[(3-methylsulfonyl-2-pyridinyl)methyl]guanidine
CID 120603078
1-(cyclobutylmethyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine
CID 120602771

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111799829) is 1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is CS(=O)(=O)Cc1ccccc1C/N=C(\N)NCC1CCC1.I.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is JGOOCLRQYJGQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S.HI/c1-21(19,20)11-14-8-3-2-7-13(14)10-18-15(16)17-9-12-5-4-6-12;/h2-3,7-8,12H,4-6,9-11H2,1H3,(H3,16,17,18);1H.
What are the key properties of 1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 437.35 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111799829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).