acetylene;4-[(3E)-3-[(Z)-but-2-enyl]octa-3,7-dien-2-yl]-1,3-dihydroimidazole-2-thione

C17H24N2S — CID 143208342

IUPACacetylene;4-[(3E)-3-[(Z)-but-2-enyl]octa-3,7-dien-2-yl]-1,3-dihydroimidazole-2-thione
SMILESC#C.C=CCC/C=C(\C/C=C\C)C(C)c1c[nH]c(=S)[nH]1
InChIInChI=1S/C15H22N2S.C2H2/c1-4-6-8-10-13(9-7-5-2)12(3)14-11-16-15(18)17-14;1-2/h4-5,7,10-12H,1,6,8-9H2,2-3H3,(H2,16,17,18);1-2H/b7-5-,13-10+;
InChIKeyXHBQVWPHCKNLKL-OPMJDEGMSA-N
MW288.46 g/mol
LogP5.28
Rot. Bonds7

About acetylene;4-[(3E)-3-[(Z)-but-2-enyl]octa-3,7-dien-2-yl]-1,3-dihydroimidazole-2-thione

acetylene;4-[(3E)-3-[(Z)-but-2-enyl]octa-3,7-dien-2-yl]-1,3-dihydroimidazole-2-thione (PubChem CID 143208342) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is acetylene;4-[(3E)-3-[(Z)-but-2-enyl]octa-3,7-dien-2-yl]-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Nameacetylene;4-[(3E)-3-[(Z)-but-2-enyl]octa-3,7-dien-2-yl]-1,3-dihydroimidazole-2-thione
PubChem CID143208342
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Nameacetylene;4-[(3E)-3-[(Z)-but-2-enyl]octa-3,7-dien-2-yl]-1,3-dihydroimidazole-2-thione
SMILESC#C.C=CCC/C=C(\C/C=C\C)C(C)c1c[nH]c(=S)[nH]1
InChIInChI=1S/C15H22N2S.C2H2/c1-4-6-8-10-13(9-7-5-2)12(3)14-11-16-15(18)17-14;1-2/h4-5,7,10-12H,1,6,8-9H2,2-3H3,(H2,16,17,18);1-2H/b7-5-,13-10+;
InChIKeyXHBQVWPHCKNLKL-OPMJDEGMSA-N
XLogP5.28
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.46
LogP ≤ 55.28
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;4-[(3E)-3-[(Z)-but-2-enyl]octa-3,7-dien-2-yl]-1,3-dihydroimidazole-2-thione with MolForge

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Related Compounds

4-(Cyclopent-3-en-1-ylmethyl)-1H-imidazole-2(3H)-thione
CID 9815415
4-[(5E,8Z)-10-fluoro-6-methyldeca-5,8-dienyl]-1,3-dihydroimidazole-2-thione
CID 142833272
4-[(3-Methylcyclopent-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione
CID 11506623
4-[(2-Methylcyclohex-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione
CID 11543017
2H-Imidazole-2-thione, 4-[(2-ethyl-2-cyclohexen-1-YL)methyl]-1,3-dihydro-
CID 11572105
2H-Imidazole-2-thione, 4-[(3-ethyl-2-cyclopenten-1-YL)methyl]-1,3-dihydro-
CID 11637074
4-(Cyclohex-2-en-1-ylmethyl)-1,3-dihydroimidazole-2-thione
CID 11644077
4-[[3-(Aminomethyl)cyclohex-3-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione
CID 15949978
4-(Cyclohex-3-en-1-ylmethyl)-1,3-dihydroimidazole-2-thione
CID 16122798
4-[(3,4-Dimethylcyclohex-3-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione
CID 21986051
4-[(4-Methylcyclohex-3-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione
CID 21986059
4-(1-Cyclopent-2-en-1-ylbut-3-enyl)-1,3-dihydroimidazole-2-thione
CID 21986085

Frequently Asked Questions

What is the IUPAC name of acetylene;4-[(3E)-3-[(Z)-but-2-enyl]octa-3,7-dien-2-yl]-1,3-dihydroimidazole-2-thione?
The IUPAC name of acetylene;4-[(3E)-3-[(Z)-but-2-enyl]octa-3,7-dien-2-yl]-1,3-dihydroimidazole-2-thione (CID 143208342) is acetylene;4-[(3E)-3-[(Z)-but-2-enyl]octa-3,7-dien-2-yl]-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for acetylene;4-[(3E)-3-[(Z)-but-2-enyl]octa-3,7-dien-2-yl]-1,3-dihydroimidazole-2-thione?
The canonical SMILES for acetylene;4-[(3E)-3-[(Z)-but-2-enyl]octa-3,7-dien-2-yl]-1,3-dihydroimidazole-2-thione is C#C.C=CCC/C=C(\C/C=C\C)C(C)c1c[nH]c(=S)[nH]1.
What is the InChIKey of acetylene;4-[(3E)-3-[(Z)-but-2-enyl]octa-3,7-dien-2-yl]-1,3-dihydroimidazole-2-thione?
The InChIKey is XHBQVWPHCKNLKL-OPMJDEGMSA-N. The full InChI is InChI=1S/C15H22N2S.C2H2/c1-4-6-8-10-13(9-7-5-2)12(3)14-11-16-15(18)17-14;1-2/h4-5,7,10-12H,1,6,8-9H2,2-3H3,(H2,16,17,18);1-2H/b7-5-,13-10+;.
What are the key properties of acetylene;4-[(3E)-3-[(Z)-but-2-enyl]octa-3,7-dien-2-yl]-1,3-dihydroimidazole-2-thione?
acetylene;4-[(3E)-3-[(Z)-but-2-enyl]octa-3,7-dien-2-yl]-1,3-dihydroimidazole-2-thione has a molecular weight of 288.46 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;4-[(3E)-3-[(Z)-but-2-enyl]octa-3,7-dien-2-yl]-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 143208342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).