2-cyclobutyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]thiophene

C21H16FNS2 — CID 178054373

IUPAC2-cyclobutyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]thiophene
SMILESFc1cc(-c2ccc(-c3ccc(C4CCC4)s3)cc2)ccc1N=C=S
InChIInChI=1S/C21H16FNS2/c22-18-12-17(8-9-19(18)23-13-24)14-4-6-16(7-5-14)21-11-10-20(25-21)15-2-1-3-15/h4-12,15H,1-3H2
InChIKeyKFSHUSADLNEHHE-UHFFFAOYSA-N
MW365.50 g/mol
LogP7.22
Rot. Bonds4

About 2-cyclobutyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]thiophene

2-cyclobutyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]thiophene (PubChem CID 178054373) has the molecular formula C21H16FNS2 and a molecular weight of 365.50 g/mol. Its IUPAC name is 2-cyclobutyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]thiophene.

Molecular Properties

Compound Name2-cyclobutyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]thiophene
PubChem CID178054373
Molecular FormulaC21H16FNS2
Molecular Weight365.50 g/mol
Exact Mass365.07
IUPAC Name2-cyclobutyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]thiophene
SMILESFc1cc(-c2ccc(-c3ccc(C4CCC4)s3)cc2)ccc1N=C=S
InChIInChI=1S/C21H16FNS2/c22-18-12-17(8-9-19(18)23-13-24)14-4-6-16(7-5-14)21-11-10-20(25-21)15-2-1-3-15/h4-12,15H,1-3H2
InChIKeyKFSHUSADLNEHHE-UHFFFAOYSA-N
XLogP7.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 57.22
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'}

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Related Compounds

2-cyclobutyl-5-[5-(4-isothiocyanato-3-methylphenyl)thiophen-2-yl]thiophene
CID 178054479
2-cyclopentyl-5-[5-(4-isothiocyanatophenyl)thiophen-2-yl]thiophene
CID 178054372
2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-methylphenyl)benzene
CID 118873732
2-cyclobutyl-5-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
CID 178054562
2-cyclopropyl-5-[2,6-difluoro-4-(4-methylphenyl)phenyl]thiophene
CID 166999789
2-cyclopropyl-5-[2-(2,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054336
2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-iodophenyl)benzene
CID 154936495
2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene
CID 88868580
2-(cyclobutylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene
CID 178054476
2-(cyclopenten-1-yl)-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054453
4-bromo-2-fluoro-1-isothiocyanatobenzene
CID 2757003
2-fluoro-1-isothiocyanato-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 142237279

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]thiophene?
The IUPAC name of 2-cyclobutyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]thiophene (CID 178054373) is 2-cyclobutyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]thiophene.
What is the SMILES notation for 2-cyclobutyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]thiophene?
The canonical SMILES for 2-cyclobutyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]thiophene is Fc1cc(-c2ccc(-c3ccc(C4CCC4)s3)cc2)ccc1N=C=S.
What is the InChIKey of 2-cyclobutyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]thiophene?
The InChIKey is KFSHUSADLNEHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNS2/c22-18-12-17(8-9-19(18)23-13-24)14-4-6-16(7-5-14)21-11-10-20(25-21)15-2-1-3-15/h4-12,15H,1-3H2.
What are the key properties of 2-cyclobutyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]thiophene?
2-cyclobutyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]thiophene has a molecular weight of 365.50 g/mol, XLogP of 7.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]thiophene is sourced from PubChem (CID 178054373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).