4,5-dibutyl-2-methyl-3-methylsulfanyl-1,2-dihydroimidazole

C13H26N2S — CID 89203695

IUPAC4,5-dibutyl-2-methyl-3-methylsulfanyl-1,2-dihydroimidazole
SMILESCCCCC1=C(CCCC)N(SC)C(C)N1
InChIInChI=1S/C13H26N2S/c1-5-7-9-12-13(10-8-6-2)15(16-4)11(3)14-12/h11,14H,5-10H2,1-4H3
InChIKeyWINMWIDFGSYBRJ-UHFFFAOYSA-N
MW242.43 g/mol
LogP4.11
Rot. Bonds7

About 4,5-dibutyl-2-methyl-3-methylsulfanyl-1,2-dihydroimidazole

4,5-dibutyl-2-methyl-3-methylsulfanyl-1,2-dihydroimidazole (PubChem CID 89203695) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 4,5-dibutyl-2-methyl-3-methylsulfanyl-1,2-dihydroimidazole.

Molecular Properties

Compound Name4,5-dibutyl-2-methyl-3-methylsulfanyl-1,2-dihydroimidazole
PubChem CID89203695
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name4,5-dibutyl-2-methyl-3-methylsulfanyl-1,2-dihydroimidazole
SMILESCCCCC1=C(CCCC)N(SC)C(C)N1
InChIInChI=1S/C13H26N2S/c1-5-7-9-12-13(10-8-6-2)15(16-4)11(3)14-12/h11,14H,5-10H2,1-4H3
InChIKeyWINMWIDFGSYBRJ-UHFFFAOYSA-N
XLogP4.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibutyl-2-methyl-3-methylsulfanyl-1,2-dihydroimidazole?
The IUPAC name of 4,5-dibutyl-2-methyl-3-methylsulfanyl-1,2-dihydroimidazole (CID 89203695) is 4,5-dibutyl-2-methyl-3-methylsulfanyl-1,2-dihydroimidazole.
What is the SMILES notation for 4,5-dibutyl-2-methyl-3-methylsulfanyl-1,2-dihydroimidazole?
The canonical SMILES for 4,5-dibutyl-2-methyl-3-methylsulfanyl-1,2-dihydroimidazole is CCCCC1=C(CCCC)N(SC)C(C)N1.
What is the InChIKey of 4,5-dibutyl-2-methyl-3-methylsulfanyl-1,2-dihydroimidazole?
The InChIKey is WINMWIDFGSYBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-5-7-9-12-13(10-8-6-2)15(16-4)11(3)14-12/h11,14H,5-10H2,1-4H3.
What are the key properties of 4,5-dibutyl-2-methyl-3-methylsulfanyl-1,2-dihydroimidazole?
4,5-dibutyl-2-methyl-3-methylsulfanyl-1,2-dihydroimidazole has a molecular weight of 242.43 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibutyl-2-methyl-3-methylsulfanyl-1,2-dihydroimidazole is sourced from PubChem (CID 89203695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).