4-[[2-[(2E,4Z)-6-fluorohexa-2,4-dien-3-yl]-3-propan-2-ylcyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione

C18H25FN2S — CID 142833275

IUPAC4-[[2-[(2E,4Z)-6-fluorohexa-2,4-dien-3-yl]-3-propan-2-ylcyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione
SMILESC/C=C(\C=C/CF)C1=C(C(C)C)CCC1Cc1c[nH]c(=S)[nH]1
InChIInChI=1S/C18H25FN2S/c1-4-13(6-5-9-19)17-14(7-8-16(17)12(2)3)10-15-11-20-18(22)21-15/h4-6,11-12,14H,7-10H2,1-3H3,(H2,20,21,22)/b6-5-,13-4+
InChIKeyPDJKTQFEZGZHRC-BDNXDWBHSA-N
MW320.48 g/mol
LogP5.45
Rot. Bonds6

About 4-[[2-[(2E,4Z)-6-fluorohexa-2,4-dien-3-yl]-3-propan-2-ylcyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione

4-[[2-[(2E,4Z)-6-fluorohexa-2,4-dien-3-yl]-3-propan-2-ylcyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione (PubChem CID 142833275) has the molecular formula C18H25FN2S and a molecular weight of 320.48 g/mol. Its IUPAC name is 4-[[2-[(2E,4Z)-6-fluorohexa-2,4-dien-3-yl]-3-propan-2-ylcyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-[[2-[(2E,4Z)-6-fluorohexa-2,4-dien-3-yl]-3-propan-2-ylcyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione
PubChem CID142833275
Molecular FormulaC18H25FN2S
Molecular Weight320.48 g/mol
Exact Mass320.17
IUPAC Name4-[[2-[(2E,4Z)-6-fluorohexa-2,4-dien-3-yl]-3-propan-2-ylcyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione
SMILESC/C=C(\C=C/CF)C1=C(C(C)C)CCC1Cc1c[nH]c(=S)[nH]1
InChIInChI=1S/C18H25FN2S/c1-4-13(6-5-9-19)17-14(7-8-16(17)12(2)3)10-15-11-20-18(22)21-15/h4-6,11-12,14H,7-10H2,1-3H3,(H2,20,21,22)/b6-5-,13-4+
InChIKeyPDJKTQFEZGZHRC-BDNXDWBHSA-N
XLogP5.45
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[[2-[(2E,4Z)-6-fluorohexa-2,4-dien-3-yl]-3-propan-2-ylcyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione with MolForge

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Related Compounds

4-(1,2,3,4,5,6-Hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione
CID 11543100
N-[(3E,5Z)-3,7-difluoroocta-3,5,7-trienyl]-4-methyl-5-[(5-methylidenepyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydropyridin-2-amine
CID 89270667
4-[(5-Fluoro-1,2,3,6-tetrahydroazulen-1-yl)methyl]-1,3-dihydroimidazole-2-thione
CID 142833296
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-[[2-(6-Fluorocyclohexa-1,3-dien-1-yl)cyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione
CID 143208299
4-[[2-(3-Fluorocyclohexa-1,5-dien-1-yl)cyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione
CID 143208303
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-(2,3,4,5,6,7-hexahydro-1H-inden-1-ylmethyl)-1,3-dihydroimidazole-2-thione
CID 11687300
4-[(3,4-Dimethylcyclohex-3-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione
CID 21986051

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2E,4Z)-6-fluorohexa-2,4-dien-3-yl]-3-propan-2-ylcyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-[[2-[(2E,4Z)-6-fluorohexa-2,4-dien-3-yl]-3-propan-2-ylcyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione (CID 142833275) is 4-[[2-[(2E,4Z)-6-fluorohexa-2,4-dien-3-yl]-3-propan-2-ylcyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-[[2-[(2E,4Z)-6-fluorohexa-2,4-dien-3-yl]-3-propan-2-ylcyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-[[2-[(2E,4Z)-6-fluorohexa-2,4-dien-3-yl]-3-propan-2-ylcyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione is C/C=C(\C=C/CF)C1=C(C(C)C)CCC1Cc1c[nH]c(=S)[nH]1.
What is the InChIKey of 4-[[2-[(2E,4Z)-6-fluorohexa-2,4-dien-3-yl]-3-propan-2-ylcyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione?
The InChIKey is PDJKTQFEZGZHRC-BDNXDWBHSA-N. The full InChI is InChI=1S/C18H25FN2S/c1-4-13(6-5-9-19)17-14(7-8-16(17)12(2)3)10-15-11-20-18(22)21-15/h4-6,11-12,14H,7-10H2,1-3H3,(H2,20,21,22)/b6-5-,13-4+.
What are the key properties of 4-[[2-[(2E,4Z)-6-fluorohexa-2,4-dien-3-yl]-3-propan-2-ylcyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione?
4-[[2-[(2E,4Z)-6-fluorohexa-2,4-dien-3-yl]-3-propan-2-ylcyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione has a molecular weight of 320.48 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2E,4Z)-6-fluorohexa-2,4-dien-3-yl]-3-propan-2-ylcyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 142833275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).