5-but-1-enyl-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione

C10H14N2OS — CID 91371368

IUPAC5-but-1-enyl-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione
SMILESC=CCn1c(O)c(C=CCC)[nH]c1=S
InChIInChI=1S/C10H14N2OS/c1-3-5-6-8-9(13)12(7-4-2)10(14)11-8/h4-6,13H,2-3,7H2,1H3,(H,11,14)
InChIKeyKCEKWICBHYEYAX-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.86
Rot. Bonds4

About 5-but-1-enyl-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione

5-but-1-enyl-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione (PubChem CID 91371368) has the molecular formula C10H14N2OS and a molecular weight of 210.30 g/mol. Its IUPAC name is 5-but-1-enyl-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-but-1-enyl-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione
PubChem CID91371368
Molecular FormulaC10H14N2OS
Molecular Weight210.30 g/mol
Exact Mass210.08
IUPAC Name5-but-1-enyl-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione
SMILESC=CCn1c(O)c(C=CCC)[nH]c1=S
InChIInChI=1S/C10H14N2OS/c1-3-5-6-8-9(13)12(7-4-2)10(14)11-8/h4-6,13H,2-3,7H2,1H3,(H,11,14)
InChIKeyKCEKWICBHYEYAX-UHFFFAOYSA-N
XLogP2.86
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.86
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'}

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Related Compounds

5-(cyclohex-3-en-1-ylidenemethyl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione
CID 91102220
4-hydroxy-5-prop-1-en-2-yl-3-prop-2-enyl-1H-imidazole-2-thione
CID 91417655

Frequently Asked Questions

What is the IUPAC name of 5-but-1-enyl-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione?
The IUPAC name of 5-but-1-enyl-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione (CID 91371368) is 5-but-1-enyl-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione.
What is the SMILES notation for 5-but-1-enyl-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione?
The canonical SMILES for 5-but-1-enyl-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione is C=CCn1c(O)c(C=CCC)[nH]c1=S.
What is the InChIKey of 5-but-1-enyl-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione?
The InChIKey is KCEKWICBHYEYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS/c1-3-5-6-8-9(13)12(7-4-2)10(14)11-8/h4-6,13H,2-3,7H2,1H3,(H,11,14).
What are the key properties of 5-but-1-enyl-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione?
5-but-1-enyl-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione has a molecular weight of 210.30 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-enyl-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione is sourced from PubChem (CID 91371368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).