2-butyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)-3-methylphenyl]-1H-indene

C27H24FNS — CID 174352535

IUPAC2-butyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)-3-methylphenyl]-1H-indene
SMILESCCCCC1=Cc2cc(-c3ccc(-c4ccc(N=C=S)c(F)c4)c(C)c3)ccc2C1
InChIInChI=1S/C27H24FNS/c1-3-4-5-19-13-21-6-7-22(15-24(21)14-19)20-8-10-25(18(2)12-20)23-9-11-27(29-17-30)26(28)16-23/h6-12,14-16H,3-5,13H2,1-2H3
InChIKeyXFUXNAWICJLBDX-UHFFFAOYSA-N
MW413.56 g/mol
LogP8.33
Rot. Bonds6

About 2-butyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)-3-methylphenyl]-1H-indene

2-butyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)-3-methylphenyl]-1H-indene (PubChem CID 174352535) has the molecular formula C27H24FNS and a molecular weight of 413.56 g/mol. Its IUPAC name is 2-butyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)-3-methylphenyl]-1H-indene.

Molecular Properties

Compound Name2-butyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)-3-methylphenyl]-1H-indene
PubChem CID174352535
Molecular FormulaC27H24FNS
Molecular Weight413.56 g/mol
Exact Mass413.16
IUPAC Name2-butyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)-3-methylphenyl]-1H-indene
SMILESCCCCC1=Cc2cc(-c3ccc(-c4ccc(N=C=S)c(F)c4)c(C)c3)ccc2C1
InChIInChI=1S/C27H24FNS/c1-3-4-5-19-13-21-6-7-22(15-24(21)14-19)20-8-10-25(18(2)12-20)23-9-11-27(29-17-30)26(28)16-23/h6-12,14-16H,3-5,13H2,1-2H3
InChIKeyXFUXNAWICJLBDX-UHFFFAOYSA-N
XLogP8.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)-3-methylphenyl]-1H-indene?
The IUPAC name of 2-butyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)-3-methylphenyl]-1H-indene (CID 174352535) is 2-butyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)-3-methylphenyl]-1H-indene.
What is the SMILES notation for 2-butyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)-3-methylphenyl]-1H-indene?
The canonical SMILES for 2-butyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)-3-methylphenyl]-1H-indene is CCCCC1=Cc2cc(-c3ccc(-c4ccc(N=C=S)c(F)c4)c(C)c3)ccc2C1.
What is the InChIKey of 2-butyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)-3-methylphenyl]-1H-indene?
The InChIKey is XFUXNAWICJLBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNS/c1-3-4-5-19-13-21-6-7-22(15-24(21)14-19)20-8-10-25(18(2)12-20)23-9-11-27(29-17-30)26(28)16-23/h6-12,14-16H,3-5,13H2,1-2H3.
What are the key properties of 2-butyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)-3-methylphenyl]-1H-indene?
2-butyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)-3-methylphenyl]-1H-indene has a molecular weight of 413.56 g/mol, XLogP of 8.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)-3-methylphenyl]-1H-indene is sourced from PubChem (CID 174352535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).