2-(4-methylpentylsulfanyl)-4,5-dihydro-1H-imidazole

C9H18N2S — CID 58703354

IUPAC2-(4-methylpentylsulfanyl)-4,5-dihydro-1H-imidazole
SMILESCC(C)CCCSC1=NCCN1
InChIInChI=1S/C9H18N2S/c1-8(2)4-3-7-12-9-10-5-6-11-9/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyHSRGBDBUJPFXRI-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.12
Rot. Bonds4

About 2-(4-methylpentylsulfanyl)-4,5-dihydro-1H-imidazole

2-(4-methylpentylsulfanyl)-4,5-dihydro-1H-imidazole (PubChem CID 58703354) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 2-(4-methylpentylsulfanyl)-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-(4-methylpentylsulfanyl)-4,5-dihydro-1H-imidazole
PubChem CID58703354
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name2-(4-methylpentylsulfanyl)-4,5-dihydro-1H-imidazole
SMILESCC(C)CCCSC1=NCCN1
InChIInChI=1S/C9H18N2S/c1-8(2)4-3-7-12-9-10-5-6-11-9/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyHSRGBDBUJPFXRI-UHFFFAOYSA-N
XLogP2.12
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentylsulfanyl)-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-(4-methylpentylsulfanyl)-4,5-dihydro-1H-imidazole (CID 58703354) is 2-(4-methylpentylsulfanyl)-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-(4-methylpentylsulfanyl)-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-(4-methylpentylsulfanyl)-4,5-dihydro-1H-imidazole is CC(C)CCCSC1=NCCN1.
What is the InChIKey of 2-(4-methylpentylsulfanyl)-4,5-dihydro-1H-imidazole?
The InChIKey is HSRGBDBUJPFXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-8(2)4-3-7-12-9-10-5-6-11-9/h8H,3-7H2,1-2H3,(H,10,11).
What are the key properties of 2-(4-methylpentylsulfanyl)-4,5-dihydro-1H-imidazole?
2-(4-methylpentylsulfanyl)-4,5-dihydro-1H-imidazole has a molecular weight of 186.32 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentylsulfanyl)-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 58703354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).