3-octyl-1H-imidazole-2-thione

C11H20N2S — CID 71371319

IUPAC3-octyl-1H-imidazole-2-thione
SMILESCCCCCCCCn1cc[nH]c1=S
InChIInChI=1S/C11H20N2S/c1-2-3-4-5-6-7-9-13-10-8-12-11(13)14/h8,10H,2-7,9H2,1H3,(H,12,14)
InChIKeyJZIYHHHGDNUQTJ-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.91
Rot. Bonds7

About 3-octyl-1H-imidazole-2-thione

3-octyl-1H-imidazole-2-thione (PubChem CID 71371319) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 3-octyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-octyl-1H-imidazole-2-thione
PubChem CID71371319
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name3-octyl-1H-imidazole-2-thione
SMILESCCCCCCCCn1cc[nH]c1=S
InChIInChI=1S/C11H20N2S/c1-2-3-4-5-6-7-9-13-10-8-12-11(13)14/h8,10H,2-7,9H2,1H3,(H,12,14)
InChIKeyJZIYHHHGDNUQTJ-UHFFFAOYSA-N
XLogP3.91
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Imidazole-2-thiol, 1-butyl-
CID 3034213
1-Decyl-3H-imidazole-2-thione
CID 5244461
1-Pentyl-1,3-dihydro-2H-imidazole-2-thione
CID 4214085
3-dodecyl-1H-imidazole-2-thione
CID 11277202
1-Methyl-3-octyl-2,3-dihydro-1H-imidazol-1-ium iodide
CID 71353115
3-Methyl-1-octyl-2-thioimidazole
CID 606257
3-nonyl-1H-imidazole-2-thione
CID 12555592
1-hexyl-1,3-dihydro-2H-imidazole-2-thione
CID 64183878
1-octadecyl-1,3-dihydro-2H-imidazole-2-thione
CID 91691256
1-Hexyl-3-methylimidazole-2-thione
CID 101493584
1-Dodecyl-3-methylimidazole-2-thione
CID 16741812
3-Decyl-2-methyl-1,2-dihydroimidazole
CID 19047636

Frequently Asked Questions

What is the IUPAC name of 3-octyl-1H-imidazole-2-thione?
The IUPAC name of 3-octyl-1H-imidazole-2-thione (CID 71371319) is 3-octyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-octyl-1H-imidazole-2-thione?
The canonical SMILES for 3-octyl-1H-imidazole-2-thione is CCCCCCCCn1cc[nH]c1=S.
What is the InChIKey of 3-octyl-1H-imidazole-2-thione?
The InChIKey is JZIYHHHGDNUQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-2-3-4-5-6-7-9-13-10-8-12-11(13)14/h8,10H,2-7,9H2,1H3,(H,12,14).
What are the key properties of 3-octyl-1H-imidazole-2-thione?
3-octyl-1H-imidazole-2-thione has a molecular weight of 212.36 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-1H-imidazole-2-thione is sourced from PubChem (CID 71371319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).