1,3-difluoro-5-(2-isothiocyanatoethynyl)-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene

C24H13F2NS — CID 168948683

IUPAC1,3-difluoro-5-(2-isothiocyanatoethynyl)-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene
SMILESCc1ccc(-c2ccc(C#Cc3c(F)cc(C#CN=C=S)cc3F)cc2)cc1
InChIInChI=1S/C24H13F2NS/c1-17-2-7-20(8-3-17)21-9-4-18(5-10-21)6-11-22-23(25)14-19(15-24(22)26)12-13-27-16-28/h2-5,7-10,14-15H,1H3
InChIKeyAPJMQQQMFKLVMW-UHFFFAOYSA-N
MW385.44 g/mol
LogP5.75
Rot. Bonds1

About 1,3-difluoro-5-(2-isothiocyanatoethynyl)-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene

1,3-difluoro-5-(2-isothiocyanatoethynyl)-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene (PubChem CID 168948683) has the molecular formula C24H13F2NS and a molecular weight of 385.44 g/mol. Its IUPAC name is 1,3-difluoro-5-(2-isothiocyanatoethynyl)-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-5-(2-isothiocyanatoethynyl)-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene
PubChem CID168948683
Molecular FormulaC24H13F2NS
Molecular Weight385.44 g/mol
Exact Mass385.07
IUPAC Name1,3-difluoro-5-(2-isothiocyanatoethynyl)-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene
SMILESCc1ccc(-c2ccc(C#Cc3c(F)cc(C#CN=C=S)cc3F)cc2)cc1
InChIInChI=1S/C24H13F2NS/c1-17-2-7-20(8-3-17)21-9-4-18(5-10-21)6-11-22-23(25)14-19(15-24(22)26)12-13-27-16-28/h2-5,7-10,14-15H,1H3
InChIKeyAPJMQQQMFKLVMW-UHFFFAOYSA-N
XLogP5.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.44
LogP ≤ 55.75
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-difluoro-2-(2-isothiocyanatoethynyl)-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 168948701
5-[2-(4-ethylphenyl)ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene
CID 176767967
5-[2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene
CID 176768016
2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858937
5-[2-[4-(cyclopentylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene
CID 176767990
CID 21360055
CID 21360055
5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene
CID 171752430
1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 54182701
1,3-difluoro-2-[2-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-5-methylbenzene;2-fluoro-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzonitrile
CID 158165946
1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene
CID 22886253
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18960003
2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 20683308

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-(2-isothiocyanatoethynyl)-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene?
The IUPAC name of 1,3-difluoro-5-(2-isothiocyanatoethynyl)-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene (CID 168948683) is 1,3-difluoro-5-(2-isothiocyanatoethynyl)-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1,3-difluoro-5-(2-isothiocyanatoethynyl)-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1,3-difluoro-5-(2-isothiocyanatoethynyl)-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene is Cc1ccc(-c2ccc(C#Cc3c(F)cc(C#CN=C=S)cc3F)cc2)cc1.
What is the InChIKey of 1,3-difluoro-5-(2-isothiocyanatoethynyl)-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene?
The InChIKey is APJMQQQMFKLVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F2NS/c1-17-2-7-20(8-3-17)21-9-4-18(5-10-21)6-11-22-23(25)14-19(15-24(22)26)12-13-27-16-28/h2-5,7-10,14-15H,1H3.
What are the key properties of 1,3-difluoro-5-(2-isothiocyanatoethynyl)-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene?
1,3-difluoro-5-(2-isothiocyanatoethynyl)-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene has a molecular weight of 385.44 g/mol, XLogP of 5.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-(2-isothiocyanatoethynyl)-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 168948683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).