2-prop-2-enylimidazole-4-thione

C6H6N2S — CID 88813344

IUPAC2-prop-2-enylimidazole-4-thione
SMILESC=CCC1=NC(=S)C=N1
InChIInChI=1S/C6H6N2S/c1-2-3-5-7-4-6(9)8-5/h2,4H,1,3H2
InChIKeyQYSXEEGMKOHHDR-UHFFFAOYSA-N
MW138.19 g/mol
LogP1.37
Rot. Bonds2

About 2-prop-2-enylimidazole-4-thione

2-prop-2-enylimidazole-4-thione (PubChem CID 88813344) has the molecular formula C6H6N2S and a molecular weight of 138.19 g/mol. Its IUPAC name is 2-prop-2-enylimidazole-4-thione.

Molecular Properties

Compound Name2-prop-2-enylimidazole-4-thione
PubChem CID88813344
Molecular FormulaC6H6N2S
Molecular Weight138.19 g/mol
Exact Mass138.03
IUPAC Name2-prop-2-enylimidazole-4-thione
SMILESC=CCC1=NC(=S)C=N1
InChIInChI=1S/C6H6N2S/c1-2-3-5-7-4-6(9)8-5/h2,4H,1,3H2
InChIKeyQYSXEEGMKOHHDR-UHFFFAOYSA-N
XLogP1.37
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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CID 122595292
2-prop-2-enyl-1H-imidazole;silane
CID 174842331
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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylimidazole-4-thione?
The IUPAC name of 2-prop-2-enylimidazole-4-thione (CID 88813344) is 2-prop-2-enylimidazole-4-thione.
What is the SMILES notation for 2-prop-2-enylimidazole-4-thione?
The canonical SMILES for 2-prop-2-enylimidazole-4-thione is C=CCC1=NC(=S)C=N1.
What is the InChIKey of 2-prop-2-enylimidazole-4-thione?
The InChIKey is QYSXEEGMKOHHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2S/c1-2-3-5-7-4-6(9)8-5/h2,4H,1,3H2.
What are the key properties of 2-prop-2-enylimidazole-4-thione?
2-prop-2-enylimidazole-4-thione has a molecular weight of 138.19 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylimidazole-4-thione is sourced from PubChem (CID 88813344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).