1-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4,5-dihydroimidazol-2-amine;hydroiodide

C13H20IN3O2S — CID 120970164

IUPAC1-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4,5-dihydroimidazol-2-amine;hydroiodide
SMILESCN1CCN=C1NCc1ccc(CS(C)(=O)=O)cc1.I
InChIInChI=1S/C13H19N3O2S.HI/c1-16-8-7-14-13(16)15-9-11-3-5-12(6-4-11)10-19(2,17)18;/h3-6H,7-10H2,1-2H3,(H,14,15);1H
InChIKeyMDUQTPUIHGFODT-UHFFFAOYSA-N
MW409.29 g/mol
LogP1.24
Rot. Bonds4

About 1-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4,5-dihydroimidazol-2-amine;hydroiodide

1-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4,5-dihydroimidazol-2-amine;hydroiodide (PubChem CID 120970164) has the molecular formula C13H20IN3O2S and a molecular weight of 409.29 g/mol. Its IUPAC name is 1-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4,5-dihydroimidazol-2-amine;hydroiodide.

Molecular Properties

Compound Name1-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4,5-dihydroimidazol-2-amine;hydroiodide
PubChem CID120970164
Molecular FormulaC13H20IN3O2S
Molecular Weight409.29 g/mol
Exact Mass409.03
IUPAC Name1-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4,5-dihydroimidazol-2-amine;hydroiodide
SMILESCN1CCN=C1NCc1ccc(CS(C)(=O)=O)cc1.I
InChIInChI=1S/C13H19N3O2S.HI/c1-16-8-7-14-13(16)15-9-11-3-5-12(6-4-11)10-19(2,17)18;/h3-6H,7-10H2,1-2H3,(H,14,15);1H
InChIKeyMDUQTPUIHGFODT-UHFFFAOYSA-N
XLogP1.24
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4,5-dihydroimidazol-2-amine;hydroiodide?
The IUPAC name of 1-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4,5-dihydroimidazol-2-amine;hydroiodide (CID 120970164) is 1-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4,5-dihydroimidazol-2-amine;hydroiodide.
What is the SMILES notation for 1-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4,5-dihydroimidazol-2-amine;hydroiodide?
The canonical SMILES for 1-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4,5-dihydroimidazol-2-amine;hydroiodide is CN1CCN=C1NCc1ccc(CS(C)(=O)=O)cc1.I.
What is the InChIKey of 1-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4,5-dihydroimidazol-2-amine;hydroiodide?
The InChIKey is MDUQTPUIHGFODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S.HI/c1-16-8-7-14-13(16)15-9-11-3-5-12(6-4-11)10-19(2,17)18;/h3-6H,7-10H2,1-2H3,(H,14,15);1H.
What are the key properties of 1-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4,5-dihydroimidazol-2-amine;hydroiodide?
1-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4,5-dihydroimidazol-2-amine;hydroiodide has a molecular weight of 409.29 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4,5-dihydroimidazol-2-amine;hydroiodide is sourced from PubChem (CID 120970164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).