3,5-dimethyl-4-(2-methylsulfonylethoxy)benzenecarboximidamide

C12H18N2O3S — CID 65471366

IUPAC3,5-dimethyl-4-(2-methylsulfonylethoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C)c(OCCS(C)(=O)=O)c(C)c1
InChIInChI=1S/C12H18N2O3S/c1-8-6-10(12(13)14)7-9(2)11(8)17-4-5-18(3,15)16/h6-7H,4-5H2,1-3H3,(H3,13,14)
InChIKeyJENWZUKDMQTMFG-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.01
Rot. Bonds5

About 3,5-dimethyl-4-(2-methylsulfonylethoxy)benzenecarboximidamide

3,5-dimethyl-4-(2-methylsulfonylethoxy)benzenecarboximidamide (PubChem CID 65471366) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3,5-dimethyl-4-(2-methylsulfonylethoxy)benzenecarboximidamide.

Molecular Properties

Compound Name3,5-dimethyl-4-(2-methylsulfonylethoxy)benzenecarboximidamide
PubChem CID65471366
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3,5-dimethyl-4-(2-methylsulfonylethoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C)c(OCCS(C)(=O)=O)c(C)c1
InChIInChI=1S/C12H18N2O3S/c1-8-6-10(12(13)14)7-9(2)11(8)17-4-5-18(3,15)16/h6-7H,4-5H2,1-3H3,(H3,13,14)
InChIKeyJENWZUKDMQTMFG-UHFFFAOYSA-N
XLogP1.01
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-(2-methylsulfonylethoxy)benzenecarboximidamide
CID 61058800
3,5-dimethyl-4-[2-(2-methylimidazol-1-yl)ethoxy]benzenecarboximidamide
CID 65471937
3,5-dimethyl-4-(2-pyrazol-1-ylethoxy)benzenecarboximidamide
CID 65470611
N-[[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine
CID 54936905
3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide
CID 55160801
4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzenecarboximidamide
CID 65476998
3,5-dimethyl-4-(2-methylpentoxy)benzenecarboximidamide
CID 65471181
3-(2-tert-butylsulfonylethoxy)-4-methylbenzenecarboximidamide
CID 107657342
4-butan-2-yloxy-3,5-dimethylbenzenecarboximidamide
CID 65470800
4-[(5-chlorothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarboximidamide
CID 65472321
4-[(4-fluoro-2-methylphenyl)methoxy]-3,5-dimethylbenzenecarboximidamide
CID 114346108
1-[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine
CID 60915943

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(2-methylsulfonylethoxy)benzenecarboximidamide?
The IUPAC name of 3,5-dimethyl-4-(2-methylsulfonylethoxy)benzenecarboximidamide (CID 65471366) is 3,5-dimethyl-4-(2-methylsulfonylethoxy)benzenecarboximidamide.
What is the SMILES notation for 3,5-dimethyl-4-(2-methylsulfonylethoxy)benzenecarboximidamide?
The canonical SMILES for 3,5-dimethyl-4-(2-methylsulfonylethoxy)benzenecarboximidamide is [H]/N=C(\N)c1cc(C)c(OCCS(C)(=O)=O)c(C)c1.
What is the InChIKey of 3,5-dimethyl-4-(2-methylsulfonylethoxy)benzenecarboximidamide?
The InChIKey is JENWZUKDMQTMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-8-6-10(12(13)14)7-9(2)11(8)17-4-5-18(3,15)16/h6-7H,4-5H2,1-3H3,(H3,13,14).
What are the key properties of 3,5-dimethyl-4-(2-methylsulfonylethoxy)benzenecarboximidamide?
3,5-dimethyl-4-(2-methylsulfonylethoxy)benzenecarboximidamide has a molecular weight of 270.35 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(2-methylsulfonylethoxy)benzenecarboximidamide is sourced from PubChem (CID 65471366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).