3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione

C17H20N2S — CID 163368828

IUPAC3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione
SMILESC=C/C=C\C(=C/C)c1cn(C(/C=C\C=C)=C/C)c(=S)[nH]1
InChIInChI=1S/C17H20N2S/c1-5-9-11-14(7-3)16-13-19(17(20)18-16)15(8-4)12-10-6-2/h5-13H,1-2H2,3-4H3,(H,18,20)/b11-9-,12-10-,14-7+,15-8+
InChIKeyWKVREFPCAXHWCX-QKNWSJPTSA-N
MW284.43 g/mol
LogP5.29
Rot. Bonds6

About 3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione

3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione (PubChem CID 163368828) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione
PubChem CID163368828
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione
SMILESC=C/C=C\C(=C/C)c1cn(C(/C=C\C=C)=C/C)c(=S)[nH]1
InChIInChI=1S/C17H20N2S/c1-5-9-11-14(7-3)16-13-19(17(20)18-16)15(8-4)12-10-6-2/h5-13H,1-2H2,3-4H3,(H,18,20)/b11-9-,12-10-,14-7+,15-8+
InChIKeyWKVREFPCAXHWCX-QKNWSJPTSA-N
XLogP5.29
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.43
LogP ≤ 55.29
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'}

Analyze 3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione with MolForge

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Related Compounds

Srqweyqyhorvey-uhfffaoysa-
CID 50936786
1-ethyl-2H-imidazo[1,5-a]pyridine-3-thione
CID 24966797
1-propan-2-yl-2H-imidazo[1,5-a]pyridine-3-thione
CID 24966798
1-tert-butyl-2H-imidazo[1,5-a]pyridine-3-thione
CID 24967145
1-prop-2-enyl-2H-imidazo[1,5-a]pyridine-3-thione
CID 24967146
4-(4-Methylcyclohexa-1,5-dien-1-yl)-1,3-dihydroimidazole-2-thione
CID 89219002
4-[(2Z)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]-1,3-dihydroimidazole-2-thione
CID 89317928
5-buta-1,3-dien-2-yl-3-methyl-1H-imidazole-2-thione
CID 123854299
ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-[(Z,3E)-3-prop-2-enylidenehept-4-en-2-yl]thiourea
CID 142253618
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-dihydroimidazole-2-thione
CID 142921704
4-[[(3Z,5Z,8Z)-3-ethyl-2,7-dihydroazonin-1-yl]methyl]-1,3-dihydroimidazole-2-thione
CID 143208345
5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-propan-2-yl-1H-imidazole-2-thione
CID 143721268

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione?
The IUPAC name of 3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione (CID 163368828) is 3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione.
What is the SMILES notation for 3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione?
The canonical SMILES for 3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione is C=C/C=C\C(=C/C)c1cn(C(/C=C\C=C)=C/C)c(=S)[nH]1.
What is the InChIKey of 3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione?
The InChIKey is WKVREFPCAXHWCX-QKNWSJPTSA-N. The full InChI is InChI=1S/C17H20N2S/c1-5-9-11-14(7-3)16-13-19(17(20)18-16)15(8-4)12-10-6-2/h5-13H,1-2H2,3-4H3,(H,18,20)/b11-9-,12-10-,14-7+,15-8+.
What are the key properties of 3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione?
3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione has a molecular weight of 284.43 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione is sourced from PubChem (CID 163368828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).