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

C23H15F2NS2 — CID 178054562

IUPAC2-cyclobutyl-5-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
SMILESFc1cc(C#Cc2ccc(C3CCC3)s2)cc(F)c1-c1ccc(N=C=S)cc1
InChIInChI=1S/C23H15F2NS2/c24-20-12-15(4-9-19-10-11-22(28-19)16-2-1-3-16)13-21(25)23(20)17-5-7-18(8-6-17)26-14-27/h5-8,10-13,16H,1-3H2
InChIKeyXDFNOOFSBSEPEU-UHFFFAOYSA-N
MW407.51 g/mol
LogP7.09
Rot. Bonds3

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

2-cyclobutyl-5-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene (PubChem CID 178054562) has the molecular formula C23H15F2NS2 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-cyclobutyl-5-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene.

Molecular Properties

Compound Name2-cyclobutyl-5-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
PubChem CID178054562
Molecular FormulaC23H15F2NS2
Molecular Weight407.51 g/mol
Exact Mass407.06
IUPAC Name2-cyclobutyl-5-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
SMILESFc1cc(C#Cc2ccc(C3CCC3)s2)cc(F)c1-c1ccc(N=C=S)cc1
InChIInChI=1S/C23H15F2NS2/c24-20-12-15(4-9-19-10-11-22(28-19)16-2-1-3-16)13-21(25)23(20)17-5-7-18(8-6-17)26-14-27/h5-8,10-13,16H,1-3H2
InChIKeyXDFNOOFSBSEPEU-UHFFFAOYSA-N
XLogP7.09
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 57.09
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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Related Compounds

2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene
CID 178054546
2-cyclopent-3-en-1-yl-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
CID 178054376
2-cyclopentyl-5-[5-(4-isothiocyanatophenyl)thiophen-2-yl]thiophene
CID 178054372
2-cyclopropyl-5-[2-(2,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054336
2-cyclobutyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]thiophene
CID 178054373
1,3-difluoro-2-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene
CID 20588873
2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272964
2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054566
2-(cyclopentylmethyl)-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
CID 178054319
2-[2-[2,6-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene
CID 178054447
2-[4-(4-ethenylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272857
2-cyclobutyl-5-[5-(4-isothiocyanato-3-methylphenyl)thiophen-2-yl]thiophene
CID 178054479

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-5-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene?
The IUPAC name of 2-cyclobutyl-5-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene (CID 178054562) is 2-cyclobutyl-5-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene.
What is the SMILES notation for 2-cyclobutyl-5-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene?
The canonical SMILES for 2-cyclobutyl-5-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene is Fc1cc(C#Cc2ccc(C3CCC3)s2)cc(F)c1-c1ccc(N=C=S)cc1.
What is the InChIKey of 2-cyclobutyl-5-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene?
The InChIKey is XDFNOOFSBSEPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2NS2/c24-20-12-15(4-9-19-10-11-22(28-19)16-2-1-3-16)13-21(25)23(20)17-5-7-18(8-6-17)26-14-27/h5-8,10-13,16H,1-3H2.
What are the key properties of 2-cyclobutyl-5-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene?
2-cyclobutyl-5-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene has a molecular weight of 407.51 g/mol, XLogP of 7.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-5-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene is sourced from PubChem (CID 178054562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).