3-hexyl-4-methyl-1H-imidazole-2-thione

C10H18N2S — CID 46188863

IUPAC3-hexyl-4-methyl-1H-imidazole-2-thione
SMILESCCCCCCn1c(C)c[nH]c1=S
InChIInChI=1S/C10H18N2S/c1-3-4-5-6-7-12-9(2)8-11-10(12)13/h8H,3-7H2,1-2H3,(H,11,13)
InChIKeyCGMODJHKTRIYEW-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.43
Rot. Bonds5

About 3-hexyl-4-methyl-1H-imidazole-2-thione

3-hexyl-4-methyl-1H-imidazole-2-thione (PubChem CID 46188863) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 3-hexyl-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-hexyl-4-methyl-1H-imidazole-2-thione
PubChem CID46188863
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name3-hexyl-4-methyl-1H-imidazole-2-thione
SMILESCCCCCCn1c(C)c[nH]c1=S
InChIInChI=1S/C10H18N2S/c1-3-4-5-6-7-12-9(2)8-11-10(12)13/h8H,3-7H2,1-2H3,(H,11,13)
InChIKeyCGMODJHKTRIYEW-UHFFFAOYSA-N
XLogP3.43
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.43
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

4-methyl-3-propyl-1H-imidazole-2-thione
CID 23191164
1-hexyl-1,3-dihydro-2H-imidazole-2-thione
CID 64183878
4-ethyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 115521527
4-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 115521528
Foqodypmgycffc-uhfffaoysa-
CID 10889988
1-cyclohexyl-5-(propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12519165
3-butyl-4-methyl-1H-imidazole-2-thione
CID 19012731
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-4-hexyl-1H-imidazole-2-thione
CID 23319750
3-butyl-5-methyl-1H-imidazole-2-thione
CID 54184145

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-hexyl-4-methyl-1H-imidazole-2-thione (CID 46188863) is 3-hexyl-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-hexyl-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-hexyl-4-methyl-1H-imidazole-2-thione is CCCCCCn1c(C)c[nH]c1=S.
What is the InChIKey of 3-hexyl-4-methyl-1H-imidazole-2-thione?
The InChIKey is CGMODJHKTRIYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-3-4-5-6-7-12-9(2)8-11-10(12)13/h8H,3-7H2,1-2H3,(H,11,13).
What are the key properties of 3-hexyl-4-methyl-1H-imidazole-2-thione?
3-hexyl-4-methyl-1H-imidazole-2-thione has a molecular weight of 198.33 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 46188863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).