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

C7H10N2OS — CID 80713192

IUPAC3-(oxolan-3-yl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1C1CCOC1
InChIInChI=1S/C7H10N2OS/c11-7-8-2-3-9(7)6-1-4-10-5-6/h2-3,6H,1,4-5H2,(H,8,11)
InChIKeyHUWLTFSULCGDEG-UHFFFAOYSA-N
MW170.24 g/mol
LogP1.51
Rot. Bonds1

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

3-(oxolan-3-yl)-1H-imidazole-2-thione (PubChem CID 80713192) has the molecular formula C7H10N2OS and a molecular weight of 170.24 g/mol. Its IUPAC name is 3-(oxolan-3-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(oxolan-3-yl)-1H-imidazole-2-thione
PubChem CID80713192
Molecular FormulaC7H10N2OS
Molecular Weight170.24 g/mol
Exact Mass170.05
IUPAC Name3-(oxolan-3-yl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1C1CCOC1
InChIInChI=1S/C7H10N2OS/c11-7-8-2-3-9(7)6-1-4-10-5-6/h2-3,6H,1,4-5H2,(H,8,11)
InChIKeyHUWLTFSULCGDEG-UHFFFAOYSA-N
XLogP1.51
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(oxolan-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-(oxolan-3-yl)-1H-imidazole-2-thione?
The IUPAC name of 3-(oxolan-3-yl)-1H-imidazole-2-thione (CID 80713192) is 3-(oxolan-3-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(oxolan-3-yl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(oxolan-3-yl)-1H-imidazole-2-thione is S=c1[nH]ccn1C1CCOC1.
What is the InChIKey of 3-(oxolan-3-yl)-1H-imidazole-2-thione?
The InChIKey is HUWLTFSULCGDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS/c11-7-8-2-3-9(7)6-1-4-10-5-6/h2-3,6H,1,4-5H2,(H,8,11).
What are the key properties of 3-(oxolan-3-yl)-1H-imidazole-2-thione?
3-(oxolan-3-yl)-1H-imidazole-2-thione has a molecular weight of 170.24 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-3-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 80713192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).