3-nonyl-1H-imidazole-2-thione

C12H22N2S — CID 12555592

IUPAC3-nonyl-1H-imidazole-2-thione
SMILESCCCCCCCCCn1cc[nH]c1=S
InChIInChI=1S/C12H22N2S/c1-2-3-4-5-6-7-8-10-14-11-9-13-12(14)15/h9,11H,2-8,10H2,1H3,(H,13,15)
InChIKeyKZYYCJOGYHSFJI-UHFFFAOYSA-N
MW226.39 g/mol
LogP4.30
Rot. Bonds8

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

3-nonyl-1H-imidazole-2-thione (PubChem CID 12555592) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 3-nonyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-nonyl-1H-imidazole-2-thione
PubChem CID12555592
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name3-nonyl-1H-imidazole-2-thione
SMILESCCCCCCCCCn1cc[nH]c1=S
InChIInChI=1S/C12H22N2S/c1-2-3-4-5-6-7-8-10-14-11-9-13-12(14)15/h9,11H,2-8,10H2,1H3,(H,13,15)
InChIKeyKZYYCJOGYHSFJI-UHFFFAOYSA-N
XLogP4.30
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 54.30
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
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
3-Octyl-1,2-dihydroimidazole
CID 19864128

Frequently Asked Questions

What is the IUPAC name of 3-nonyl-1H-imidazole-2-thione?
The IUPAC name of 3-nonyl-1H-imidazole-2-thione (CID 12555592) is 3-nonyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-nonyl-1H-imidazole-2-thione?
The canonical SMILES for 3-nonyl-1H-imidazole-2-thione is CCCCCCCCCn1cc[nH]c1=S.
What is the InChIKey of 3-nonyl-1H-imidazole-2-thione?
The InChIKey is KZYYCJOGYHSFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-2-3-4-5-6-7-8-10-14-11-9-13-12(14)15/h9,11H,2-8,10H2,1H3,(H,13,15).
What are the key properties of 3-nonyl-1H-imidazole-2-thione?
3-nonyl-1H-imidazole-2-thione has a molecular weight of 226.39 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonyl-1H-imidazole-2-thione is sourced from PubChem (CID 12555592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).