3-(oxan-3-yl)-1H-imidazole-2-thione

C8H12N2OS — CID 63363783

IUPAC3-(oxan-3-yl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1C1CCCOC1
InChIInChI=1S/C8H12N2OS/c12-8-9-3-4-10(8)7-2-1-5-11-6-7/h3-4,7H,1-2,5-6H2,(H,9,12)
InChIKeyDDLZLODGJADNML-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.90
Rot. Bonds1

About 3-(oxan-3-yl)-1H-imidazole-2-thione

3-(oxan-3-yl)-1H-imidazole-2-thione (PubChem CID 63363783) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 3-(oxan-3-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(oxan-3-yl)-1H-imidazole-2-thione
PubChem CID63363783
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name3-(oxan-3-yl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1C1CCCOC1
InChIInChI=1S/C8H12N2OS/c12-8-9-3-4-10(8)7-2-1-5-11-6-7/h3-4,7H,1-2,5-6H2,(H,9,12)
InChIKeyDDLZLODGJADNML-UHFFFAOYSA-N
XLogP1.90
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(oxan-3-yl)-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

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-3-yl)-1H-imidazole-2-thione?
The IUPAC name of 3-(oxan-3-yl)-1H-imidazole-2-thione (CID 63363783) is 3-(oxan-3-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(oxan-3-yl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(oxan-3-yl)-1H-imidazole-2-thione is S=c1[nH]ccn1C1CCCOC1.
What is the InChIKey of 3-(oxan-3-yl)-1H-imidazole-2-thione?
The InChIKey is DDLZLODGJADNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c12-8-9-3-4-10(8)7-2-1-5-11-6-7/h3-4,7H,1-2,5-6H2,(H,9,12).
What are the key properties of 3-(oxan-3-yl)-1H-imidazole-2-thione?
3-(oxan-3-yl)-1H-imidazole-2-thione has a molecular weight of 184.26 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-3-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 63363783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).