4-[(1E,3E,5E,7E)-8-(2-hydroxy-6,6-dimethylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-1,3-dihydroimidazole-2-thione

C21H28N2OS — CID 134315120

IUPAC4-[(1E,3E,5E,7E)-8-(2-hydroxy-6,6-dimethylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-1,3-dihydroimidazole-2-thione
SMILESCC(/C=C/C1=C(O)CCCC1(C)C)=C\C=C\C(C)=C\c1c[nH]c(=S)[nH]1
InChIInChI=1S/C21H28N2OS/c1-15(10-11-18-19(24)9-6-12-21(18,3)4)7-5-8-16(2)13-17-14-22-20(25)23-17/h5,7-8,10-11,13-14,24H,6,9,12H2,1-4H3,(H2,22,23,25)/b8-5+,11-10+,15-7+,16-13+
InChIKeyLMIIAJVONBKOCR-FCKHSPHMSA-N
MW356.54 g/mol
LogP6.56
Rot. Bonds5

About 4-[(1E,3E,5E,7E)-8-(2-hydroxy-6,6-dimethylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-1,3-dihydroimidazole-2-thione

4-[(1E,3E,5E,7E)-8-(2-hydroxy-6,6-dimethylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-1,3-dihydroimidazole-2-thione (PubChem CID 134315120) has the molecular formula C21H28N2OS and a molecular weight of 356.54 g/mol. Its IUPAC name is 4-[(1E,3E,5E,7E)-8-(2-hydroxy-6,6-dimethylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-[(1E,3E,5E,7E)-8-(2-hydroxy-6,6-dimethylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-1,3-dihydroimidazole-2-thione
PubChem CID134315120
Molecular FormulaC21H28N2OS
Molecular Weight356.54 g/mol
Exact Mass356.19
IUPAC Name4-[(1E,3E,5E,7E)-8-(2-hydroxy-6,6-dimethylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-1,3-dihydroimidazole-2-thione
SMILESCC(/C=C/C1=C(O)CCCC1(C)C)=C\C=C\C(C)=C\c1c[nH]c(=S)[nH]1
InChIInChI=1S/C21H28N2OS/c1-15(10-11-18-19(24)9-6-12-21(18,3)4)7-5-8-16(2)13-17-14-22-20(25)23-17/h5,7-8,10-11,13-14,24H,6,9,12H2,1-4H3,(H2,22,23,25)/b8-5+,11-10+,15-7+,16-13+
InChIKeyLMIIAJVONBKOCR-FCKHSPHMSA-N
XLogP6.56
TPSA51.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.54
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(1E,3E,5E,7E)-8-(2-hydroxy-6,6-dimethylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-1,3-dihydroimidazole-2-thione with MolForge

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Related Compounds

1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
2-[(7Z)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 173264184
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,17,19-decaenyl]cyclohexene
CID 100983894
2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene;ethane
CID 142018580
2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(5-oxo-1,2-dihydropyrazol-3-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-carboxamide
CID 134310636
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E)-3,7,8,12-tetramethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-1,3,5,7,9,11,13-heptaenyl]cyclohexene
CID 102148044
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 6436082
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 162052788
2-[(1E,3Z,5E,7E)-8-chloro-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 134395769
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl iodide
CID 89435717

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E,5E,7E)-8-(2-hydroxy-6,6-dimethylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-[(1E,3E,5E,7E)-8-(2-hydroxy-6,6-dimethylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-1,3-dihydroimidazole-2-thione (CID 134315120) is 4-[(1E,3E,5E,7E)-8-(2-hydroxy-6,6-dimethylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-[(1E,3E,5E,7E)-8-(2-hydroxy-6,6-dimethylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-[(1E,3E,5E,7E)-8-(2-hydroxy-6,6-dimethylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-1,3-dihydroimidazole-2-thione is CC(/C=C/C1=C(O)CCCC1(C)C)=C\C=C\C(C)=C\c1c[nH]c(=S)[nH]1.
What is the InChIKey of 4-[(1E,3E,5E,7E)-8-(2-hydroxy-6,6-dimethylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-1,3-dihydroimidazole-2-thione?
The InChIKey is LMIIAJVONBKOCR-FCKHSPHMSA-N. The full InChI is InChI=1S/C21H28N2OS/c1-15(10-11-18-19(24)9-6-12-21(18,3)4)7-5-8-16(2)13-17-14-22-20(25)23-17/h5,7-8,10-11,13-14,24H,6,9,12H2,1-4H3,(H2,22,23,25)/b8-5+,11-10+,15-7+,16-13+.
What are the key properties of 4-[(1E,3E,5E,7E)-8-(2-hydroxy-6,6-dimethylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-1,3-dihydroimidazole-2-thione?
4-[(1E,3E,5E,7E)-8-(2-hydroxy-6,6-dimethylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-1,3-dihydroimidazole-2-thione has a molecular weight of 356.54 g/mol, XLogP of 6.56, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E,5E,7E)-8-(2-hydroxy-6,6-dimethylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 134315120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).