3-(1-ethoxypropan-2-yl)-4-(hydroxymethyl)-1H-imidazole-2-thione

C9H16N2O2S — CID 66145936

IUPAC3-(1-ethoxypropan-2-yl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCCOCC(C)n1c(CO)c[nH]c1=S
InChIInChI=1S/C9H16N2O2S/c1-3-13-6-7(2)11-8(5-12)4-10-9(11)14/h4,7,12H,3,5-6H2,1-2H3,(H,10,14)
InChIKeyHIMWTVPXVAWEBL-UHFFFAOYSA-N
MW216.31 g/mol
LogP1.64
Rot. Bonds5

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

3-(1-ethoxypropan-2-yl)-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 66145936) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-(1-ethoxypropan-2-yl)-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1-ethoxypropan-2-yl)-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID66145936
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name3-(1-ethoxypropan-2-yl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCCOCC(C)n1c(CO)c[nH]c1=S
InChIInChI=1S/C9H16N2O2S/c1-3-13-6-7(2)11-8(5-12)4-10-9(11)14/h4,7,12H,3,5-6H2,1-2H3,(H,10,14)
InChIKeyHIMWTVPXVAWEBL-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1-ethoxypropan-2-yl)-4-(hydroxymethyl)-1H-imidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
4-(hydroxymethyl)-3-(3-methoxypropyl)-1H-imidazole-2-thione
CID 28289708
3-[2-(dimethylamino)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 28289712
3-[3-(dimethylamino)propyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 28289714
1-(3-Ethoxypropyl)-5-(hydroxymethyl)-1,3-dihydro-2H-imidazole-2-thione
CID 28289736
4-(hydroxymethyl)-3-(3-propan-2-yloxypropyl)-1H-imidazole-2-thione
CID 28289737

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxypropan-2-yl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(1-ethoxypropan-2-yl)-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 66145936) is 3-(1-ethoxypropan-2-yl)-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1-ethoxypropan-2-yl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(1-ethoxypropan-2-yl)-4-(hydroxymethyl)-1H-imidazole-2-thione is CCOCC(C)n1c(CO)c[nH]c1=S.
What is the InChIKey of 3-(1-ethoxypropan-2-yl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is HIMWTVPXVAWEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-3-13-6-7(2)11-8(5-12)4-10-9(11)14/h4,7,12H,3,5-6H2,1-2H3,(H,10,14).
What are the key properties of 3-(1-ethoxypropan-2-yl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-(1-ethoxypropan-2-yl)-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 216.31 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxypropan-2-yl)-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66145936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).