2-[3,5-difluoro-4-[2-(4-isothiocyanatophenyl)ethynyl]phenyl]-5-(2-methylbutyl)thiophene

C24H19F2NS2 — CID 178054379

IUPAC2-[3,5-difluoro-4-[2-(4-isothiocyanatophenyl)ethynyl]phenyl]-5-(2-methylbutyl)thiophene
SMILESCCC(C)Cc1ccc(-c2cc(F)c(C#Cc3ccc(N=C=S)cc3)c(F)c2)s1
InChIInChI=1S/C24H19F2NS2/c1-3-16(2)12-20-9-11-24(29-20)18-13-22(25)21(23(26)14-18)10-6-17-4-7-19(8-5-17)27-15-28/h4-5,7-9,11,13-14,16H,3,12H2,1-2H3
InChIKeyJCHQGFYPFQXJPK-UHFFFAOYSA-N
MW423.55 g/mol
LogP7.42
Rot. Bonds5

About 2-[3,5-difluoro-4-[2-(4-isothiocyanatophenyl)ethynyl]phenyl]-5-(2-methylbutyl)thiophene

2-[3,5-difluoro-4-[2-(4-isothiocyanatophenyl)ethynyl]phenyl]-5-(2-methylbutyl)thiophene (PubChem CID 178054379) has the molecular formula C24H19F2NS2 and a molecular weight of 423.55 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[2-(4-isothiocyanatophenyl)ethynyl]phenyl]-5-(2-methylbutyl)thiophene.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[2-(4-isothiocyanatophenyl)ethynyl]phenyl]-5-(2-methylbutyl)thiophene
PubChem CID178054379
Molecular FormulaC24H19F2NS2
Molecular Weight423.55 g/mol
Exact Mass423.09
IUPAC Name2-[3,5-difluoro-4-[2-(4-isothiocyanatophenyl)ethynyl]phenyl]-5-(2-methylbutyl)thiophene
SMILESCCC(C)Cc1ccc(-c2cc(F)c(C#Cc3ccc(N=C=S)cc3)c(F)c2)s1
InChIInChI=1S/C24H19F2NS2/c1-3-16(2)12-20-9-11-24(29-20)18-13-22(25)21(23(26)14-18)10-6-17-4-7-19(8-5-17)27-15-28/h4-5,7-9,11,13-14,16H,3,12H2,1-2H3
InChIKeyJCHQGFYPFQXJPK-UHFFFAOYSA-N
XLogP7.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[2-(4-isothiocyanatophenyl)ethynyl]phenyl]-5-(2-methylbutyl)thiophene?
The IUPAC name of 2-[3,5-difluoro-4-[2-(4-isothiocyanatophenyl)ethynyl]phenyl]-5-(2-methylbutyl)thiophene (CID 178054379) is 2-[3,5-difluoro-4-[2-(4-isothiocyanatophenyl)ethynyl]phenyl]-5-(2-methylbutyl)thiophene.
What is the SMILES notation for 2-[3,5-difluoro-4-[2-(4-isothiocyanatophenyl)ethynyl]phenyl]-5-(2-methylbutyl)thiophene?
The canonical SMILES for 2-[3,5-difluoro-4-[2-(4-isothiocyanatophenyl)ethynyl]phenyl]-5-(2-methylbutyl)thiophene is CCC(C)Cc1ccc(-c2cc(F)c(C#Cc3ccc(N=C=S)cc3)c(F)c2)s1.
What is the InChIKey of 2-[3,5-difluoro-4-[2-(4-isothiocyanatophenyl)ethynyl]phenyl]-5-(2-methylbutyl)thiophene?
The InChIKey is JCHQGFYPFQXJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2NS2/c1-3-16(2)12-20-9-11-24(29-20)18-13-22(25)21(23(26)14-18)10-6-17-4-7-19(8-5-17)27-15-28/h4-5,7-9,11,13-14,16H,3,12H2,1-2H3.
What are the key properties of 2-[3,5-difluoro-4-[2-(4-isothiocyanatophenyl)ethynyl]phenyl]-5-(2-methylbutyl)thiophene?
2-[3,5-difluoro-4-[2-(4-isothiocyanatophenyl)ethynyl]phenyl]-5-(2-methylbutyl)thiophene has a molecular weight of 423.55 g/mol, XLogP of 7.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[2-(4-isothiocyanatophenyl)ethynyl]phenyl]-5-(2-methylbutyl)thiophene is sourced from PubChem (CID 178054379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).