3-hexyl-4-(hydroxymethyl)-1H-imidazole-2-thione

C10H18N2OS — CID 66148243

IUPAC3-hexyl-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCCCCCCn1c(CO)c[nH]c1=S
InChIInChI=1S/C10H18N2OS/c1-2-3-4-5-6-12-9(8-13)7-11-10(12)14/h7,13H,2-6,8H2,1H3,(H,11,14)
InChIKeyQZRBUUXUPMDSKN-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.62
Rot. Bonds6

About 3-hexyl-4-(hydroxymethyl)-1H-imidazole-2-thione

3-hexyl-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 66148243) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 3-hexyl-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-hexyl-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID66148243
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name3-hexyl-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCCCCCCn1c(CO)c[nH]c1=S
InChIInChI=1S/C10H18N2OS/c1-2-3-4-5-6-12-9(8-13)7-11-10(12)14/h7,13H,2-6,8H2,1H3,(H,11,14)
InChIKeyQZRBUUXUPMDSKN-UHFFFAOYSA-N
XLogP2.62
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(hydroxymethyl)-3-(3-propoxypropyl)-1H-imidazole-2-thione
CID 82946665
4-(hydroxymethyl)-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
CID 115522961
4-(hydroxymethyl)-3-(4-imidazol-1-ylbutyl)-1H-imidazole-2-thione
CID 66146569
2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-propylacetamide
CID 66147809
3-[3-(dimethylamino)propyl]-4-ethyl-1H-imidazole-2-thione
CID 81338229
3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione
CID 115569080
4-ethyl-3-(4-methylpentyl)-1H-imidazole-2-thione
CID 81334978
4-ethyl-3-(3-methoxypropyl)-1H-imidazole-2-thione
CID 81334580
3-[2-(diethylamino)-2-phenylethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66148433
3,4-diethyl-1H-imidazole-2-thione
CID 81337784
4-ethyl-3-(2-methoxyethyl)-1H-imidazole-2-thione
CID 81338775
4-ethyl-3-octan-2-yl-1H-imidazole-2-thione
CID 81336123

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-hexyl-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 66148243) is 3-hexyl-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-hexyl-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-hexyl-4-(hydroxymethyl)-1H-imidazole-2-thione is CCCCCCn1c(CO)c[nH]c1=S.
What is the InChIKey of 3-hexyl-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is QZRBUUXUPMDSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-2-3-4-5-6-12-9(8-13)7-11-10(12)14/h7,13H,2-6,8H2,1H3,(H,11,14).
What are the key properties of 3-hexyl-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-hexyl-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 214.33 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66148243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).