3-[(3E,5E)-4,6-difluoro-5-methylocta-3,5,7-trienyl]-1H-imidazole-2-thione

C12H14F2N2S — CID 154518722

IUPAC3-[(3E,5E)-4,6-difluoro-5-methylocta-3,5,7-trienyl]-1H-imidazole-2-thione
SMILESC=C/C(F)=C(C)\C(F)=C/CCn1cc[nH]c1=S
InChIInChI=1S/C12H14F2N2S/c1-3-10(13)9(2)11(14)5-4-7-16-8-6-15-12(16)17/h3,5-6,8H,1,4,7H2,2H3,(H,15,17)/b10-9+,11-5+
InChIKeyRUYPUWICWHLSJZ-PNGXCIJNSA-N
MW256.32 g/mol
LogP4.22
Rot. Bonds5

About 3-[(3E,5E)-4,6-difluoro-5-methylocta-3,5,7-trienyl]-1H-imidazole-2-thione

3-[(3E,5E)-4,6-difluoro-5-methylocta-3,5,7-trienyl]-1H-imidazole-2-thione (PubChem CID 154518722) has the molecular formula C12H14F2N2S and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-[(3E,5E)-4,6-difluoro-5-methylocta-3,5,7-trienyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(3E,5E)-4,6-difluoro-5-methylocta-3,5,7-trienyl]-1H-imidazole-2-thione
PubChem CID154518722
Molecular FormulaC12H14F2N2S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name3-[(3E,5E)-4,6-difluoro-5-methylocta-3,5,7-trienyl]-1H-imidazole-2-thione
SMILESC=C/C(F)=C(C)\C(F)=C/CCn1cc[nH]c1=S
InChIInChI=1S/C12H14F2N2S/c1-3-10(13)9(2)11(14)5-4-7-16-8-6-15-12(16)17/h3,5-6,8H,1,4,7H2,2H3,(H,15,17)/b10-9+,11-5+
InChIKeyRUYPUWICWHLSJZ-PNGXCIJNSA-N
XLogP4.22
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-3-(fluoromethyl)-6-(2,2,2-trifluoroethyl)-1H-1,3-diazepine-2-thione
CID 143790172
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-dihydroimidazole-2-thione
CID 142921704

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5E)-4,6-difluoro-5-methylocta-3,5,7-trienyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[(3E,5E)-4,6-difluoro-5-methylocta-3,5,7-trienyl]-1H-imidazole-2-thione (CID 154518722) is 3-[(3E,5E)-4,6-difluoro-5-methylocta-3,5,7-trienyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(3E,5E)-4,6-difluoro-5-methylocta-3,5,7-trienyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[(3E,5E)-4,6-difluoro-5-methylocta-3,5,7-trienyl]-1H-imidazole-2-thione is C=C/C(F)=C(C)\C(F)=C/CCn1cc[nH]c1=S.
What is the InChIKey of 3-[(3E,5E)-4,6-difluoro-5-methylocta-3,5,7-trienyl]-1H-imidazole-2-thione?
The InChIKey is RUYPUWICWHLSJZ-PNGXCIJNSA-N. The full InChI is InChI=1S/C12H14F2N2S/c1-3-10(13)9(2)11(14)5-4-7-16-8-6-15-12(16)17/h3,5-6,8H,1,4,7H2,2H3,(H,15,17)/b10-9+,11-5+.
What are the key properties of 3-[(3E,5E)-4,6-difluoro-5-methylocta-3,5,7-trienyl]-1H-imidazole-2-thione?
3-[(3E,5E)-4,6-difluoro-5-methylocta-3,5,7-trienyl]-1H-imidazole-2-thione has a molecular weight of 256.32 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5E)-4,6-difluoro-5-methylocta-3,5,7-trienyl]-1H-imidazole-2-thione is sourced from PubChem (CID 154518722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).