4-(hydroxymethyl)-3-(3-methoxy-2-methylpropyl)-1H-imidazole-2-thione

C9H16N2O2S — CID 66146983

IUPAC4-(hydroxymethyl)-3-(3-methoxy-2-methylpropyl)-1H-imidazole-2-thione
SMILESCOCC(C)Cn1c(CO)c[nH]c1=S
InChIInChI=1S/C9H16N2O2S/c1-7(6-13-2)4-11-8(5-12)3-10-9(11)14/h3,7,12H,4-6H2,1-2H3,(H,10,14)
InChIKeyJADSGMROPJUKJD-UHFFFAOYSA-N
MW216.31 g/mol
LogP1.32
Rot. Bonds5

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

4-(hydroxymethyl)-3-(3-methoxy-2-methylpropyl)-1H-imidazole-2-thione (PubChem CID 66146983) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-(3-methoxy-2-methylpropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-(3-methoxy-2-methylpropyl)-1H-imidazole-2-thione
PubChem CID66146983
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name4-(hydroxymethyl)-3-(3-methoxy-2-methylpropyl)-1H-imidazole-2-thione
SMILESCOCC(C)Cn1c(CO)c[nH]c1=S
InChIInChI=1S/C9H16N2O2S/c1-7(6-13-2)4-11-8(5-12)3-10-9(11)14/h3,7,12H,4-6H2,1-2H3,(H,10,14)
InChIKeyJADSGMROPJUKJD-UHFFFAOYSA-N
XLogP1.32
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(diethylamino)-2-phenylethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66148433
3-hexyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66148243
4-ethyl-3-(2-methoxyethyl)-1H-imidazole-2-thione
CID 81338775
4-(hydroxymethyl)-3-[(1-methylcyclopentyl)methyl]-1H-imidazole-2-thione
CID 66147612
4-(hydroxymethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione
CID 66146981
4-ethyl-3-(3-methoxypropyl)-1H-imidazole-2-thione
CID 81334580
2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-propylacetamide
CID 66147809
6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione
CID 103592245
4-(hydroxymethyl)-3-(thiophen-3-ylmethyl)-1H-imidazole-2-thione
CID 66146780
3,4-diethyl-1H-imidazole-2-thione
CID 81337784
N-ethyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide
CID 66146356
3-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66148444

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-(3-methoxy-2-methylpropyl)-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-(3-methoxy-2-methylpropyl)-1H-imidazole-2-thione (CID 66146983) is 4-(hydroxymethyl)-3-(3-methoxy-2-methylpropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-(3-methoxy-2-methylpropyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-(3-methoxy-2-methylpropyl)-1H-imidazole-2-thione is COCC(C)Cn1c(CO)c[nH]c1=S.
What is the InChIKey of 4-(hydroxymethyl)-3-(3-methoxy-2-methylpropyl)-1H-imidazole-2-thione?
The InChIKey is JADSGMROPJUKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-7(6-13-2)4-11-8(5-12)3-10-9(11)14/h3,7,12H,4-6H2,1-2H3,(H,10,14).
What are the key properties of 4-(hydroxymethyl)-3-(3-methoxy-2-methylpropyl)-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-(3-methoxy-2-methylpropyl)-1H-imidazole-2-thione has a molecular weight of 216.31 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-(3-methoxy-2-methylpropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66146983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).