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

C8H14N2O2S — CID 66147810

IUPAC3-(2-ethoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCCOCCn1c(CO)c[nH]c1=S
InChIInChI=1S/C8H14N2O2S/c1-2-12-4-3-10-7(6-11)5-9-8(10)13/h5,11H,2-4,6H2,1H3,(H,9,13)
InChIKeyKWCGNFYMTLBPIS-UHFFFAOYSA-N
MW202.28 g/mol
LogP1.07
Rot. Bonds5

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

3-(2-ethoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 66147810) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 3-(2-ethoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-ethoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID66147810
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name3-(2-ethoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCCOCCn1c(CO)c[nH]c1=S
InChIInChI=1S/C8H14N2O2S/c1-2-12-4-3-10-7(6-11)5-9-8(10)13/h5,11H,2-4,6H2,1H3,(H,9,13)
InChIKeyKWCGNFYMTLBPIS-UHFFFAOYSA-N
XLogP1.07
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 51.07
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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Related Compounds

(1-ethyl-2-sulfanyl-1H-imidazol-5-yl)methanol
CID 22988644
5-(Hydroxymethyl)-1-methyl-1,3-dihydro-2H-imidazole-2-thione
CID 2801430
3-ethyl-5-(hydroxymethyl)-1H-imidazole-2-thione
CID 151728307
4-(hydroxymethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 66147819
3-[2-(2,2-difluoroethoxy)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 105905500
5-Hydroxymethyl-1-isopropyl-2-mercaptoimidazole
CID 22938592
(2-mercapto-1-propyl-1H-imidazol-5-yl)methanol
CID 22938703
5-Hydroxymethyl-1-isobutyl-2-mercaptoimidazole
CID 22938721
5-Hydroxymethyl-2-mercapto-1-(2-propyn-1-yl)imidazole
CID 22938882
5-(Hydroxymethyl)-1-(prop-2-en-1-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 22988643
1-(3-Hydroxypropyl)-2-mercapto-5-hydroxymethylimidazole
CID 22988648
4-(Hydroxymethyl)-2-mercapto-1-methylimidazole
CID 46839980

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(2-ethoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 66147810) is 3-(2-ethoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-ethoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-ethoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione is CCOCCn1c(CO)c[nH]c1=S.
What is the InChIKey of 3-(2-ethoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is KWCGNFYMTLBPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-2-12-4-3-10-7(6-11)5-9-8(10)13/h5,11H,2-4,6H2,1H3,(H,9,13).
What are the key properties of 3-(2-ethoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-(2-ethoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 202.28 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66147810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).