2,6-dimethyl-4-(2-methylsulfonylethylsulfanyl)pyridine-3-carboximidamide

C11H17N3O2S2 — CID 81051551

IUPAC2,6-dimethyl-4-(2-methylsulfonylethylsulfanyl)pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1c(SCCS(C)(=O)=O)cc(C)nc1C
InChIInChI=1S/C11H17N3O2S2/c1-7-6-9(17-4-5-18(3,15)16)10(11(12)13)8(2)14-7/h6H,4-5H2,1-3H3,(H3,12,13)
InChIKeyDYFXRTRUHUTKNK-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.12
Rot. Bonds5

About 2,6-dimethyl-4-(2-methylsulfonylethylsulfanyl)pyridine-3-carboximidamide

2,6-dimethyl-4-(2-methylsulfonylethylsulfanyl)pyridine-3-carboximidamide (PubChem CID 81051551) has the molecular formula C11H17N3O2S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 2,6-dimethyl-4-(2-methylsulfonylethylsulfanyl)pyridine-3-carboximidamide.

Molecular Properties

Compound Name2,6-dimethyl-4-(2-methylsulfonylethylsulfanyl)pyridine-3-carboximidamide
PubChem CID81051551
Molecular FormulaC11H17N3O2S2
Molecular Weight287.41 g/mol
Exact Mass287.08
IUPAC Name2,6-dimethyl-4-(2-methylsulfonylethylsulfanyl)pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1c(SCCS(C)(=O)=O)cc(C)nc1C
InChIInChI=1S/C11H17N3O2S2/c1-7-6-9(17-4-5-18(3,15)16)10(11(12)13)8(2)14-7/h6H,4-5H2,1-3H3,(H3,12,13)
InChIKeyDYFXRTRUHUTKNK-UHFFFAOYSA-N
XLogP1.12
TPSA96.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(2-methylsulfonylethylsulfanyl)pyridine-3-carboximidamide?
The IUPAC name of 2,6-dimethyl-4-(2-methylsulfonylethylsulfanyl)pyridine-3-carboximidamide (CID 81051551) is 2,6-dimethyl-4-(2-methylsulfonylethylsulfanyl)pyridine-3-carboximidamide.
What is the SMILES notation for 2,6-dimethyl-4-(2-methylsulfonylethylsulfanyl)pyridine-3-carboximidamide?
The canonical SMILES for 2,6-dimethyl-4-(2-methylsulfonylethylsulfanyl)pyridine-3-carboximidamide is [H]/N=C(\N)c1c(SCCS(C)(=O)=O)cc(C)nc1C.
What is the InChIKey of 2,6-dimethyl-4-(2-methylsulfonylethylsulfanyl)pyridine-3-carboximidamide?
The InChIKey is DYFXRTRUHUTKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S2/c1-7-6-9(17-4-5-18(3,15)16)10(11(12)13)8(2)14-7/h6H,4-5H2,1-3H3,(H3,12,13).
What are the key properties of 2,6-dimethyl-4-(2-methylsulfonylethylsulfanyl)pyridine-3-carboximidamide?
2,6-dimethyl-4-(2-methylsulfonylethylsulfanyl)pyridine-3-carboximidamide has a molecular weight of 287.41 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(2-methylsulfonylethylsulfanyl)pyridine-3-carboximidamide is sourced from PubChem (CID 81051551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).