2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide

C13H22IN3O2S — CID 111123503

IUPAC2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide
SMILESCC(C)(C)S(=O)(=O)CC/N=C(\N)Nc1ccccc1.I
InChIInChI=1S/C13H21N3O2S.HI/c1-13(2,3)19(17,18)10-9-15-12(14)16-11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3,(H3,14,15,16);1H
InChIKeyACGUVZIEZSOKFM-UHFFFAOYSA-N
MW411.31 g/mol
LogP2.24
Rot. Bonds4

About 2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide

2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide (PubChem CID 111123503) has the molecular formula C13H22IN3O2S and a molecular weight of 411.31 g/mol. Its IUPAC name is 2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide
PubChem CID111123503
Molecular FormulaC13H22IN3O2S
Molecular Weight411.31 g/mol
Exact Mass411.05
IUPAC Name2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide
SMILESCC(C)(C)S(=O)(=O)CC/N=C(\N)Nc1ccccc1.I
InChIInChI=1S/C13H21N3O2S.HI/c1-13(2,3)19(17,18)10-9-15-12(14)16-11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3,(H3,14,15,16);1H
InChIKeyACGUVZIEZSOKFM-UHFFFAOYSA-N
XLogP2.24
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 52.24
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-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111812125
1-phenyl-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 110912467
1-phenyl-2-(2-sulfamoylethyl)guanidine
CID 62364508
2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide
CID 110912521
2-(2-tert-butylsulfonylethyl)-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111812177
tert-butyl N-[2-[[amino(anilino)methylidene]amino]ethyl]carbamate;hydroiodide
CID 110916684
2-[2-(methanesulfonamido)-2-methylpropyl]-1-phenylguanidine
CID 63859317
2-(2-hydroxyethyl)-1-phenylguanidine
CID 57066728
2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine;hydroiodide
CID 136703894
tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate
CID 111464797
2-(2-methyl-2-methylsulfanylpropyl)-1-phenylguanidine
CID 111478633
1-phenyl-2-(2-sulfanylethyl)guanidine
CID 27742

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide (CID 111123503) is 2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide is CC(C)(C)S(=O)(=O)CC/N=C(\N)Nc1ccccc1.I.
What is the InChIKey of 2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide?
The InChIKey is ACGUVZIEZSOKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S.HI/c1-13(2,3)19(17,18)10-9-15-12(14)16-11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3,(H3,14,15,16);1H.
What are the key properties of 2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide?
2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide has a molecular weight of 411.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfonylethyl)-1-phenylguanidine;hydroiodide is sourced from PubChem (CID 111123503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).