4-octyl-1,3-dihydroimidazole-2-thione

C11H20N2S — CID 154124942

IUPAC4-octyl-1,3-dihydroimidazole-2-thione
SMILESCCCCCCCCc1c[nH]c(=S)[nH]1
InChIInChI=1S/C11H20N2S/c1-2-3-4-5-6-7-8-10-9-12-11(14)13-10/h9H,2-8H2,1H3,(H2,12,13,14)
InChIKeyNABOSGQNAFOJBC-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.98
Rot. Bonds7

About 4-octyl-1,3-dihydroimidazole-2-thione

4-octyl-1,3-dihydroimidazole-2-thione (PubChem CID 154124942) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 4-octyl-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-octyl-1,3-dihydroimidazole-2-thione
PubChem CID154124942
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name4-octyl-1,3-dihydroimidazole-2-thione
SMILESCCCCCCCCc1c[nH]c(=S)[nH]1
InChIInChI=1S/C11H20N2S/c1-2-3-4-5-6-7-8-10-9-12-11(14)13-10/h9H,2-8H2,1H3,(H2,12,13,14)
InChIKeyNABOSGQNAFOJBC-UHFFFAOYSA-N
XLogP3.98
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Propyl-1,3-dihydroimidazole-2-thione
CID 12551762
4-(3-Cyclohexylpropyl)-1,3-dihydroimidazole-2-thione
CID 15712812
4-butyl-3-methyl-1H-imidazole-2-thione
CID 23202686
3-hexyl-4-propyl-1H-imidazole-2-thione
CID 23319745
3-hexyl-5-propyl-1H-imidazole-2-thione
CID 23319748
3-cyclohexyl-5-hexyl-1H-imidazole-2-thione
CID 23319749
3-cyclohexyl-4-hexyl-1H-imidazole-2-thione
CID 23319750
CID 59645357
CID 59645357
3-Butyl-5-hexyl-1,2-dihydroimidazole
CID 69020260
4-[(4-Methylidenecyclohexyl)methyl]-1,3-dihydroimidazole-2-thione
CID 70670394
3-methyl-4-octyl-1H-imidazole-2-thione
CID 88435546
4-[(2-Methylcyclopentyl)methyl]-1,3-dihydroimidazole-2-thione
CID 88917736

Frequently Asked Questions

What is the IUPAC name of 4-octyl-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-octyl-1,3-dihydroimidazole-2-thione (CID 154124942) is 4-octyl-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-octyl-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-octyl-1,3-dihydroimidazole-2-thione is CCCCCCCCc1c[nH]c(=S)[nH]1.
What is the InChIKey of 4-octyl-1,3-dihydroimidazole-2-thione?
The InChIKey is NABOSGQNAFOJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-2-3-4-5-6-7-8-10-9-12-11(14)13-10/h9H,2-8H2,1H3,(H2,12,13,14).
What are the key properties of 4-octyl-1,3-dihydroimidazole-2-thione?
4-octyl-1,3-dihydroimidazole-2-thione has a molecular weight of 212.36 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octyl-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 154124942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).