5-[4-[3-ethyl-4-(4-methylphenyl)phenyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene

C28H21F2NS — CID 165392306

IUPAC5-[4-[3-ethyl-4-(4-methylphenyl)phenyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene
SMILESCCc1cc(-c2ccc(-c3cc(F)c(N=C=S)c(F)c3)cc2)ccc1-c1ccc(C)cc1
InChIInChI=1S/C28H21F2NS/c1-3-19-14-23(12-13-25(19)22-6-4-18(2)5-7-22)20-8-10-21(11-9-20)24-15-26(29)28(31-17-32)27(30)16-24/h4-16H,3H2,1-2H3
InChIKeyCIUVAYSNJAUNDV-UHFFFAOYSA-N
MW441.55 g/mol
LogP8.57
Rot. Bonds5

About 5-[4-[3-ethyl-4-(4-methylphenyl)phenyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene

5-[4-[3-ethyl-4-(4-methylphenyl)phenyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene (PubChem CID 165392306) has the molecular formula C28H21F2NS and a molecular weight of 441.55 g/mol. Its IUPAC name is 5-[4-[3-ethyl-4-(4-methylphenyl)phenyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene.

Molecular Properties

Compound Name5-[4-[3-ethyl-4-(4-methylphenyl)phenyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene
PubChem CID165392306
Molecular FormulaC28H21F2NS
Molecular Weight441.55 g/mol
Exact Mass441.14
IUPAC Name5-[4-[3-ethyl-4-(4-methylphenyl)phenyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene
SMILESCCc1cc(-c2ccc(-c3cc(F)c(N=C=S)c(F)c3)cc2)ccc1-c1ccc(C)cc1
InChIInChI=1S/C28H21F2NS/c1-3-19-14-23(12-13-25(19)22-6-4-18(2)5-7-22)20-8-10-21(11-9-20)24-15-26(29)28(31-17-32)27(30)16-24/h4-16H,3H2,1-2H3
InChIKeyCIUVAYSNJAUNDV-UHFFFAOYSA-N
XLogP8.57
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 58.57
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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Related Compounds

CID 3907791
CID 3907791
CID 3637312
CID 3637312
CID 2762673
CID 2762673
CID 163676950
CID 163676950
CID 13984336
CID 13984336
CID 134954551
CID 134954551
CID 155936126
CID 155936126
CID 13308806
CID 13308806
CID 151989
CID 151989
CID 154659
CID 154659
CID 15095370
CID 15095370
CID 15095371
CID 15095371

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-ethyl-4-(4-methylphenyl)phenyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene?
The IUPAC name of 5-[4-[3-ethyl-4-(4-methylphenyl)phenyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene (CID 165392306) is 5-[4-[3-ethyl-4-(4-methylphenyl)phenyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene.
What is the SMILES notation for 5-[4-[3-ethyl-4-(4-methylphenyl)phenyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene?
The canonical SMILES for 5-[4-[3-ethyl-4-(4-methylphenyl)phenyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene is CCc1cc(-c2ccc(-c3cc(F)c(N=C=S)c(F)c3)cc2)ccc1-c1ccc(C)cc1.
What is the InChIKey of 5-[4-[3-ethyl-4-(4-methylphenyl)phenyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene?
The InChIKey is CIUVAYSNJAUNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2NS/c1-3-19-14-23(12-13-25(19)22-6-4-18(2)5-7-22)20-8-10-21(11-9-20)24-15-26(29)28(31-17-32)27(30)16-24/h4-16H,3H2,1-2H3.
What are the key properties of 5-[4-[3-ethyl-4-(4-methylphenyl)phenyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene?
5-[4-[3-ethyl-4-(4-methylphenyl)phenyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene has a molecular weight of 441.55 g/mol, XLogP of 8.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-ethyl-4-(4-methylphenyl)phenyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene is sourced from PubChem (CID 165392306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).