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

C9H16N2O2S — CID 66145725

IUPAC4-(hydroxymethyl)-3-(4-methoxybutyl)-1H-imidazole-2-thione
SMILESCOCCCCn1c(CO)c[nH]c1=S
InChIInChI=1S/C9H16N2O2S/c1-13-5-3-2-4-11-8(7-12)6-10-9(11)14/h6,12H,2-5,7H2,1H3,(H,10,14)
InChIKeyCJOOAHSYRWUIJH-UHFFFAOYSA-N
MW216.31 g/mol
LogP1.46
Rot. Bonds6

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

4-(hydroxymethyl)-3-(4-methoxybutyl)-1H-imidazole-2-thione (PubChem CID 66145725) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-(4-methoxybutyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-(4-methoxybutyl)-1H-imidazole-2-thione
PubChem CID66145725
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name4-(hydroxymethyl)-3-(4-methoxybutyl)-1H-imidazole-2-thione
SMILESCOCCCCn1c(CO)c[nH]c1=S
InChIInChI=1S/C9H16N2O2S/c1-13-5-3-2-4-11-8(7-12)6-10-9(11)14/h6,12H,2-5,7H2,1H3,(H,10,14)
InChIKeyCJOOAHSYRWUIJH-UHFFFAOYSA-N
XLogP1.46
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-(4-methoxybutyl)-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-(4-methoxybutyl)-1H-imidazole-2-thione (CID 66145725) is 4-(hydroxymethyl)-3-(4-methoxybutyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-(4-methoxybutyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-(4-methoxybutyl)-1H-imidazole-2-thione is COCCCCn1c(CO)c[nH]c1=S.
What is the InChIKey of 4-(hydroxymethyl)-3-(4-methoxybutyl)-1H-imidazole-2-thione?
The InChIKey is CJOOAHSYRWUIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-13-5-3-2-4-11-8(7-12)6-10-9(11)14/h6,12H,2-5,7H2,1H3,(H,10,14).
What are the key properties of 4-(hydroxymethyl)-3-(4-methoxybutyl)-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-(4-methoxybutyl)-1H-imidazole-2-thione has a molecular weight of 216.31 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-(4-methoxybutyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66145725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).