2-cyclopropyl-5-[2-(2,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene

C16H9F2NS2 — CID 178054336

IUPAC2-cyclopropyl-5-[2-(2,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
SMILESFc1cc(N=C=S)c(F)cc1C#Cc1ccc(C2CC2)s1
InChIInChI=1S/C16H9F2NS2/c17-13-8-15(19-9-20)14(18)7-11(13)3-4-12-5-6-16(21-12)10-1-2-10/h5-8,10H,1-2H2
InChIKeyRCFVJFLCLKHAPJ-UHFFFAOYSA-N
MW317.39 g/mol
LogP5.04
Rot. Bonds2

About 2-cyclopropyl-5-[2-(2,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene

2-cyclopropyl-5-[2-(2,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene (PubChem CID 178054336) has the molecular formula C16H9F2NS2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-cyclopropyl-5-[2-(2,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene.

Molecular Properties

Compound Name2-cyclopropyl-5-[2-(2,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
PubChem CID178054336
Molecular FormulaC16H9F2NS2
Molecular Weight317.39 g/mol
Exact Mass317.01
IUPAC Name2-cyclopropyl-5-[2-(2,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
SMILESFc1cc(N=C=S)c(F)cc1C#Cc1ccc(C2CC2)s1
InChIInChI=1S/C16H9F2NS2/c17-13-8-15(19-9-20)14(18)7-11(13)3-4-12-5-6-16(21-12)10-1-2-10/h5-8,10H,1-2H2
InChIKeyRCFVJFLCLKHAPJ-UHFFFAOYSA-N
XLogP5.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.39
LogP ≤ 55.04
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-cyclopent-3-en-1-yl-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
CID 178054376
1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 165392310
2-cyclobutyl-5-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
CID 178054562
2-cyclobutyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]thiophene
CID 178054373
2-(cyclopentylmethyl)-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
CID 178054319
1,4-difluoro-2-isothiocyanato-5-[2-(4-propylphenyl)ethynyl]benzene
CID 165392340
2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054566
2-(cyclopenten-1-yl)-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054453
2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054290
2-fluoro-1-isothiocyanato-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 142237279
1,4-difluoro-2-isothiocyanato-5-nitrobenzene
CID 22748331
1-[4-(4-butylcyclohexyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene
CID 165392335

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[2-(2,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene?
The IUPAC name of 2-cyclopropyl-5-[2-(2,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene (CID 178054336) is 2-cyclopropyl-5-[2-(2,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene.
What is the SMILES notation for 2-cyclopropyl-5-[2-(2,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene?
The canonical SMILES for 2-cyclopropyl-5-[2-(2,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene is Fc1cc(N=C=S)c(F)cc1C#Cc1ccc(C2CC2)s1.
What is the InChIKey of 2-cyclopropyl-5-[2-(2,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene?
The InChIKey is RCFVJFLCLKHAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2NS2/c17-13-8-15(19-9-20)14(18)7-11(13)3-4-12-5-6-16(21-12)10-1-2-10/h5-8,10H,1-2H2.
What are the key properties of 2-cyclopropyl-5-[2-(2,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene?
2-cyclopropyl-5-[2-(2,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene has a molecular weight of 317.39 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[2-(2,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene is sourced from PubChem (CID 178054336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).