3-[2-(prop-2-enoxymethyl)phenyl]-1H-imidazole-2-thione

C13H14N2OS — CID 10966811

IUPAC3-[2-(prop-2-enoxymethyl)phenyl]-1H-imidazole-2-thione
SMILESC=CCOCc1ccccc1-n1cc[nH]c1=S
InChIInChI=1S/C13H14N2OS/c1-2-9-16-10-11-5-3-4-6-12(11)15-8-7-14-13(15)17/h2-8H,1,9-10H2,(H,14,17)
InChIKeyMDYHPIQEQJIXIE-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.24
Rot. Bonds5

About 3-[2-(prop-2-enoxymethyl)phenyl]-1H-imidazole-2-thione

3-[2-(prop-2-enoxymethyl)phenyl]-1H-imidazole-2-thione (PubChem CID 10966811) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-[2-(prop-2-enoxymethyl)phenyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[2-(prop-2-enoxymethyl)phenyl]-1H-imidazole-2-thione
PubChem CID10966811
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name3-[2-(prop-2-enoxymethyl)phenyl]-1H-imidazole-2-thione
SMILESC=CCOCc1ccccc1-n1cc[nH]c1=S
InChIInChI=1S/C13H14N2OS/c1-2-9-16-10-11-5-3-4-6-12(11)15-8-7-14-13(15)17/h2-8H,1,9-10H2,(H,14,17)
InChIKeyMDYHPIQEQJIXIE-UHFFFAOYSA-N
XLogP3.24
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(prop-2-enoxymethyl)phenyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[2-(prop-2-enoxymethyl)phenyl]-1H-imidazole-2-thione (CID 10966811) is 3-[2-(prop-2-enoxymethyl)phenyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[2-(prop-2-enoxymethyl)phenyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[2-(prop-2-enoxymethyl)phenyl]-1H-imidazole-2-thione is C=CCOCc1ccccc1-n1cc[nH]c1=S.
What is the InChIKey of 3-[2-(prop-2-enoxymethyl)phenyl]-1H-imidazole-2-thione?
The InChIKey is MDYHPIQEQJIXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-2-9-16-10-11-5-3-4-6-12(11)15-8-7-14-13(15)17/h2-8H,1,9-10H2,(H,14,17).
What are the key properties of 3-[2-(prop-2-enoxymethyl)phenyl]-1H-imidazole-2-thione?
3-[2-(prop-2-enoxymethyl)phenyl]-1H-imidazole-2-thione has a molecular weight of 246.33 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(prop-2-enoxymethyl)phenyl]-1H-imidazole-2-thione is sourced from PubChem (CID 10966811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).