2-(cyclobutylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene

C20H15F2NS3 — CID 178054476

IUPAC2-(cyclobutylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene
SMILESFc1cc(-c2ccc(-c3ccc(CC4CCC4)s3)s2)cc(F)c1N=C=S
InChIInChI=1S/C20H15F2NS3/c21-15-9-13(10-16(22)20(15)23-11-24)17-6-7-19(26-17)18-5-4-14(25-18)8-12-2-1-3-12/h4-7,9-10,12H,1-3,8H2
InChIKeyLPPWAFKPWZJKAR-UHFFFAOYSA-N
MW403.54 g/mol
LogP7.50
Rot. Bonds5

About 2-(cyclobutylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene

2-(cyclobutylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene (PubChem CID 178054476) has the molecular formula C20H15F2NS3 and a molecular weight of 403.54 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene
PubChem CID178054476
Molecular FormulaC20H15F2NS3
Molecular Weight403.54 g/mol
Exact Mass403.03
IUPAC Name2-(cyclobutylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene
SMILESFc1cc(-c2ccc(-c3ccc(CC4CCC4)s3)s2)cc(F)c1N=C=S
InChIInChI=1S/C20H15F2NS3/c21-15-9-13(10-16(22)20(15)23-11-24)17-6-7-19(26-17)18-5-4-14(25-18)8-12-2-1-3-12/h4-7,9-10,12H,1-3,8H2
InChIKeyLPPWAFKPWZJKAR-UHFFFAOYSA-N
XLogP7.50
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.54
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(cyclopenten-1-ylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene
CID 178054426
2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054566
2-(3,5-difluoro-4-isothiocyanatophenyl)-5-[5-(2-methylbutyl)thiophen-2-yl]thiophene
CID 178054570
2-(cyclopenten-1-yl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene
CID 178054533
2-(cyclopentylmethyl)-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
CID 178054319
2-cyclobutyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]thiophene
CID 178054373
2-(cyclopropylmethyl)-5-[2,3-difluoro-4-(4-methylphenyl)phenyl]thiophene
CID 166999710
2-(cyclobutylmethyl)-5-[2,3-difluoro-4-(4-propylphenyl)phenyl]thiophene
CID 166999651
2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]-5-hexylthiophene
CID 178054517
5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 18521125
2-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-6-(3,5-difluoro-4-isothiocyanatophenyl)-1H-indene
CID 177335887
2-cyclobutyl-5-[5-(4-isothiocyanato-3-methylphenyl)thiophen-2-yl]thiophene
CID 178054479

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene?
The IUPAC name of 2-(cyclobutylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene (CID 178054476) is 2-(cyclobutylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene.
What is the SMILES notation for 2-(cyclobutylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene?
The canonical SMILES for 2-(cyclobutylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene is Fc1cc(-c2ccc(-c3ccc(CC4CCC4)s3)s2)cc(F)c1N=C=S.
What is the InChIKey of 2-(cyclobutylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene?
The InChIKey is LPPWAFKPWZJKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NS3/c21-15-9-13(10-16(22)20(15)23-11-24)17-6-7-19(26-17)18-5-4-14(25-18)8-12-2-1-3-12/h4-7,9-10,12H,1-3,8H2.
What are the key properties of 2-(cyclobutylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene?
2-(cyclobutylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene has a molecular weight of 403.54 g/mol, XLogP of 7.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene is sourced from PubChem (CID 178054476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).