2-fluorobut-1-ene;4-[(5E,8Z)-10-fluoro-6-methyldeca-5,8-dienyl]-1,3-dihydroimidazole-2-thione

C18H28F2N2S — CID 142833271

IUPAC2-fluorobut-1-ene;4-[(5E,8Z)-10-fluoro-6-methyldeca-5,8-dienyl]-1,3-dihydroimidazole-2-thione
SMILESC/C(=C\CCCCc1c[nH]c(=S)[nH]1)C/C=C\CF.C=C(F)CC
InChIInChI=1S/C14H21FN2S.C4H7F/c1-12(8-5-6-10-15)7-3-2-4-9-13-11-16-14(18)17-13;1-3-4(2)5/h5-7,11H,2-4,8-10H2,1H3,(H2,16,17,18);2-3H2,1H3/b6-5-,12-7+;
InChIKeyDQGXFMSDNSQZJB-ZFZRLXPFSA-N
MW342.50 g/mol
LogP6.53
Rot. Bonds9

About 2-fluorobut-1-ene;4-[(5E,8Z)-10-fluoro-6-methyldeca-5,8-dienyl]-1,3-dihydroimidazole-2-thione

2-fluorobut-1-ene;4-[(5E,8Z)-10-fluoro-6-methyldeca-5,8-dienyl]-1,3-dihydroimidazole-2-thione (PubChem CID 142833271) has the molecular formula C18H28F2N2S and a molecular weight of 342.50 g/mol. Its IUPAC name is 2-fluorobut-1-ene;4-[(5E,8Z)-10-fluoro-6-methyldeca-5,8-dienyl]-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name2-fluorobut-1-ene;4-[(5E,8Z)-10-fluoro-6-methyldeca-5,8-dienyl]-1,3-dihydroimidazole-2-thione
PubChem CID142833271
Molecular FormulaC18H28F2N2S
Molecular Weight342.50 g/mol
Exact Mass342.19
IUPAC Name2-fluorobut-1-ene;4-[(5E,8Z)-10-fluoro-6-methyldeca-5,8-dienyl]-1,3-dihydroimidazole-2-thione
SMILESC/C(=C\CCCCc1c[nH]c(=S)[nH]1)C/C=C\CF.C=C(F)CC
InChIInChI=1S/C14H21FN2S.C4H7F/c1-12(8-5-6-10-15)7-3-2-4-9-13-11-16-14(18)17-13;1-3-4(2)5/h5-7,11H,2-4,8-10H2,1H3,(H2,16,17,18);2-3H2,1H3/b6-5-,12-7+;
InChIKeyDQGXFMSDNSQZJB-ZFZRLXPFSA-N
XLogP6.53
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.50
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}

Analyze 2-fluorobut-1-ene;4-[(5E,8Z)-10-fluoro-6-methyldeca-5,8-dienyl]-1,3-dihydroimidazole-2-thione with MolForge

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Related Compounds

4-[[(1S)-2-[(2E,4E)-1,5-difluorohexa-2,4-dien-3-yl]cyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione
CID 143208224
4-[(5E,8Z)-10-fluoro-6-methyldeca-5,8-dienyl]-1,3-dihydroimidazole-2-thione
CID 142833272
4-[(Z)-2-methylhept-4-enyl]-1,3-dihydroimidazole-2-thione
CID 88917640
4-[(2Z)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]-1,3-dihydroimidazole-2-thione
CID 89317928
But-1-ene;4-[(2,3-dimethylcyclopent-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione;ethane
CID 142833292
(Z)-but-2-ene;4-[[2-[(Z)-but-2-enyl]cyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione;ethane
CID 143208259
acetylene;4-[(3E)-3-[(Z)-but-2-enyl]octa-3,7-dien-2-yl]-1,3-dihydroimidazole-2-thione
CID 143208342
4-[[2-[(Z)-but-2-enyl]cyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione
CID 143208260
4-[(3E)-3-[(Z)-but-2-enyl]octa-3,7-dien-2-yl]-1,3-dihydroimidazole-2-thione
CID 143208343

Frequently Asked Questions

What is the IUPAC name of 2-fluorobut-1-ene;4-[(5E,8Z)-10-fluoro-6-methyldeca-5,8-dienyl]-1,3-dihydroimidazole-2-thione?
The IUPAC name of 2-fluorobut-1-ene;4-[(5E,8Z)-10-fluoro-6-methyldeca-5,8-dienyl]-1,3-dihydroimidazole-2-thione (CID 142833271) is 2-fluorobut-1-ene;4-[(5E,8Z)-10-fluoro-6-methyldeca-5,8-dienyl]-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 2-fluorobut-1-ene;4-[(5E,8Z)-10-fluoro-6-methyldeca-5,8-dienyl]-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 2-fluorobut-1-ene;4-[(5E,8Z)-10-fluoro-6-methyldeca-5,8-dienyl]-1,3-dihydroimidazole-2-thione is C/C(=C\CCCCc1c[nH]c(=S)[nH]1)C/C=C\CF.C=C(F)CC.
What is the InChIKey of 2-fluorobut-1-ene;4-[(5E,8Z)-10-fluoro-6-methyldeca-5,8-dienyl]-1,3-dihydroimidazole-2-thione?
The InChIKey is DQGXFMSDNSQZJB-ZFZRLXPFSA-N. The full InChI is InChI=1S/C14H21FN2S.C4H7F/c1-12(8-5-6-10-15)7-3-2-4-9-13-11-16-14(18)17-13;1-3-4(2)5/h5-7,11H,2-4,8-10H2,1H3,(H2,16,17,18);2-3H2,1H3/b6-5-,12-7+;.
What are the key properties of 2-fluorobut-1-ene;4-[(5E,8Z)-10-fluoro-6-methyldeca-5,8-dienyl]-1,3-dihydroimidazole-2-thione?
2-fluorobut-1-ene;4-[(5E,8Z)-10-fluoro-6-methyldeca-5,8-dienyl]-1,3-dihydroimidazole-2-thione has a molecular weight of 342.50 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorobut-1-ene;4-[(5E,8Z)-10-fluoro-6-methyldeca-5,8-dienyl]-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 142833271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).