5-butyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene

C25H19F2NS — CID 15456877

IUPAC5-butyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene
SMILESCCCCc1cc(F)c(C#Cc2ccc(-c3ccc(N=C=S)cc3)cc2)c(F)c1
InChIInChI=1S/C25H19F2NS/c1-2-3-4-19-15-24(26)23(25(27)16-19)14-7-18-5-8-20(9-6-18)21-10-12-22(13-11-21)28-17-29/h5-6,8-13,15-16H,2-4H2,1H3
InChIKeyADWXJVSCOLKPRD-UHFFFAOYSA-N
MW403.50 g/mol
LogP7.11
Rot. Bonds5

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

5-butyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene (PubChem CID 15456877) has the molecular formula C25H19F2NS and a molecular weight of 403.50 g/mol. Its IUPAC name is 5-butyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name5-butyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene
PubChem CID15456877
Molecular FormulaC25H19F2NS
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Name5-butyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene
SMILESCCCCc1cc(F)c(C#Cc2ccc(-c3ccc(N=C=S)cc3)cc2)c(F)c1
InChIInChI=1S/C25H19F2NS/c1-2-3-4-19-15-24(26)23(25(27)16-19)14-7-18-5-8-20(9-6-18)21-10-12-22(13-11-21)28-17-29/h5-6,8-13,15-16H,2-4H2,1H3
InChIKeyADWXJVSCOLKPRD-UHFFFAOYSA-N
XLogP7.11
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 57.11
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'}

Analyze 5-butyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene?
The IUPAC name of 5-butyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene (CID 15456877) is 5-butyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 5-butyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene?
The canonical SMILES for 5-butyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene is CCCCc1cc(F)c(C#Cc2ccc(-c3ccc(N=C=S)cc3)cc2)c(F)c1.
What is the InChIKey of 5-butyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene?
The InChIKey is ADWXJVSCOLKPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NS/c1-2-3-4-19-15-24(26)23(25(27)16-19)14-7-18-5-8-20(9-6-18)21-10-12-22(13-11-21)28-17-29/h5-6,8-13,15-16H,2-4H2,1H3.
What are the key properties of 5-butyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene?
5-butyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene has a molecular weight of 403.50 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 15456877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).