4-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione

C26H31FN2O2S — CID 90866886

IUPAC4-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione
SMILESCOc1ccc(Cc2[nH]c(=S)[nH]c2O)c(F)c1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H31FN2O2S/c1-14-11-17-18(26(4,5)10-9-25(17,2)3)13-16(14)21-20(31-6)8-7-15(22(21)27)12-19-23(30)29-24(32)28-19/h7-8,11,13,30H,9-10,12H2,1-6H3,(H2,28,29,32)
InChIKeyWWFQLSCXAQZQTN-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.84
Rot. Bonds4

About 4-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione

4-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione (PubChem CID 90866886) has the molecular formula C26H31FN2O2S and a molecular weight of 454.61 g/mol. Its IUPAC name is 4-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione
PubChem CID90866886
Molecular FormulaC26H31FN2O2S
Molecular Weight454.61 g/mol
Exact Mass454.21
IUPAC Name4-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione
SMILESCOc1ccc(Cc2[nH]c(=S)[nH]c2O)c(F)c1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H31FN2O2S/c1-14-11-17-18(26(4,5)10-9-25(17,2)3)13-16(14)21-20(31-6)8-7-15(22(21)27)12-19-23(30)29-24(32)28-19/h7-8,11,13,30H,9-10,12H2,1-6H3,(H2,28,29,32)
InChIKeyWWFQLSCXAQZQTN-UHFFFAOYSA-N
XLogP6.84
TPSA61.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione (CID 90866886) is 4-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione is COc1ccc(Cc2[nH]c(=S)[nH]c2O)c(F)c1-c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione?
The InChIKey is WWFQLSCXAQZQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O2S/c1-14-11-17-18(26(4,5)10-9-25(17,2)3)13-16(14)21-20(31-6)8-7-15(22(21)27)12-19-23(30)29-24(32)28-19/h7-8,11,13,30H,9-10,12H2,1-6H3,(H2,28,29,32).
What are the key properties of 4-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione?
4-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione has a molecular weight of 454.61 g/mol, XLogP of 6.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 90866886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).