6-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethyl]-3-methylphenyl]-2-propyl-1H-indene

C28H25F2NS — CID 174351492

IUPAC6-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethyl]-3-methylphenyl]-2-propyl-1H-indene
SMILESCCCC1=Cc2ccc(-c3ccc(CCc4cc(F)c(N=C=S)c(F)c4)c(C)c3)cc2C1
InChIInChI=1S/C28H25F2NS/c1-3-4-19-12-23-9-10-24(16-25(23)13-19)22-8-7-21(18(2)11-22)6-5-20-14-26(29)28(31-17-32)27(30)15-20/h7-12,14-16H,3-6,13H2,1-2H3
InChIKeyMMWXRMNKDNZINA-UHFFFAOYSA-N
MW445.58 g/mol
LogP8.20
Rot. Bonds7

About 6-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethyl]-3-methylphenyl]-2-propyl-1H-indene

6-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethyl]-3-methylphenyl]-2-propyl-1H-indene (PubChem CID 174351492) has the molecular formula C28H25F2NS and a molecular weight of 445.58 g/mol. Its IUPAC name is 6-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethyl]-3-methylphenyl]-2-propyl-1H-indene.

Molecular Properties

Compound Name6-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethyl]-3-methylphenyl]-2-propyl-1H-indene
PubChem CID174351492
Molecular FormulaC28H25F2NS
Molecular Weight445.58 g/mol
Exact Mass445.17
IUPAC Name6-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethyl]-3-methylphenyl]-2-propyl-1H-indene
SMILESCCCC1=Cc2ccc(-c3ccc(CCc4cc(F)c(N=C=S)c(F)c4)c(C)c3)cc2C1
InChIInChI=1S/C28H25F2NS/c1-3-4-19-12-23-9-10-24(16-25(23)13-19)22-8-7-21(18(2)11-22)6-5-20-14-26(29)28(31-17-32)27(30)15-20/h7-12,14-16H,3-6,13H2,1-2H3
InChIKeyMMWXRMNKDNZINA-UHFFFAOYSA-N
XLogP8.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 58.20
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 6-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethyl]-3-methylphenyl]-2-propyl-1H-indene?
The IUPAC name of 6-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethyl]-3-methylphenyl]-2-propyl-1H-indene (CID 174351492) is 6-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethyl]-3-methylphenyl]-2-propyl-1H-indene.
What is the SMILES notation for 6-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethyl]-3-methylphenyl]-2-propyl-1H-indene?
The canonical SMILES for 6-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethyl]-3-methylphenyl]-2-propyl-1H-indene is CCCC1=Cc2ccc(-c3ccc(CCc4cc(F)c(N=C=S)c(F)c4)c(C)c3)cc2C1.
What is the InChIKey of 6-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethyl]-3-methylphenyl]-2-propyl-1H-indene?
The InChIKey is MMWXRMNKDNZINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2NS/c1-3-4-19-12-23-9-10-24(16-25(23)13-19)22-8-7-21(18(2)11-22)6-5-20-14-26(29)28(31-17-32)27(30)15-20/h7-12,14-16H,3-6,13H2,1-2H3.
What are the key properties of 6-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethyl]-3-methylphenyl]-2-propyl-1H-indene?
6-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethyl]-3-methylphenyl]-2-propyl-1H-indene has a molecular weight of 445.58 g/mol, XLogP of 8.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethyl]-3-methylphenyl]-2-propyl-1H-indene is sourced from PubChem (CID 174351492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).