5-(cyclohex-3-en-1-ylidenemethyl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione

C13H16N2OS — CID 91102220

IUPAC5-(cyclohex-3-en-1-ylidenemethyl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione
SMILESC=CCn1c(O)c(C=C2CC=CCC2)[nH]c1=S
InChIInChI=1S/C13H16N2OS/c1-2-8-15-12(16)11(14-13(15)17)9-10-6-4-3-5-7-10/h2-4,9,16H,1,5-8H2,(H,14,17)
InChIKeyFWWRLDBPBJVZFK-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.56
Rot. Bonds3

About 5-(cyclohex-3-en-1-ylidenemethyl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione

5-(cyclohex-3-en-1-ylidenemethyl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione (PubChem CID 91102220) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 5-(cyclohex-3-en-1-ylidenemethyl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-(cyclohex-3-en-1-ylidenemethyl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione
PubChem CID91102220
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name5-(cyclohex-3-en-1-ylidenemethyl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione
SMILESC=CCn1c(O)c(C=C2CC=CCC2)[nH]c1=S
InChIInChI=1S/C13H16N2OS/c1-2-8-15-12(16)11(14-13(15)17)9-10-6-4-3-5-7-10/h2-4,9,16H,1,5-8H2,(H,14,17)
InChIKeyFWWRLDBPBJVZFK-UHFFFAOYSA-N
XLogP3.56
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(cyclohex-3-en-1-ylidenemethyl)-4-hydroxy-3-prop-2-enyl-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

5-(cyclohexen-1-yl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione
CID 90973455
4-(Cyclohex-3-en-1-ylidenemethyl)-5-hydroxy-1,3-dihydroimidazole-2-thione
CID 91258735
5-but-1-enyl-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione
CID 91371368

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohex-3-en-1-ylidenemethyl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione?
The IUPAC name of 5-(cyclohex-3-en-1-ylidenemethyl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione (CID 91102220) is 5-(cyclohex-3-en-1-ylidenemethyl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione.
What is the SMILES notation for 5-(cyclohex-3-en-1-ylidenemethyl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione?
The canonical SMILES for 5-(cyclohex-3-en-1-ylidenemethyl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione is C=CCn1c(O)c(C=C2CC=CCC2)[nH]c1=S.
What is the InChIKey of 5-(cyclohex-3-en-1-ylidenemethyl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione?
The InChIKey is FWWRLDBPBJVZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-2-8-15-12(16)11(14-13(15)17)9-10-6-4-3-5-7-10/h2-4,9,16H,1,5-8H2,(H,14,17).
What are the key properties of 5-(cyclohex-3-en-1-ylidenemethyl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione?
5-(cyclohex-3-en-1-ylidenemethyl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione has a molecular weight of 248.35 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohex-3-en-1-ylidenemethyl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione is sourced from PubChem (CID 91102220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).