1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene

C24H23F2NS — CID 165392310

IUPAC1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCC1CCC(c2ccc(C#Cc3cc(F)c(N=C=S)cc3F)cc2)CC1
InChIInChI=1S/C24H23F2NS/c1-2-3-17-4-9-19(10-5-17)20-11-6-18(7-12-20)8-13-21-14-23(26)24(27-16-28)15-22(21)25/h6-7,11-12,14-15,17,19H,2-5,9-10H2,1H3
InChIKeyNCMONIAWLDUMQV-UHFFFAOYSA-N
MW395.52 g/mol
LogP7.17
Rot. Bonds4

About 1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene

1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene (PubChem CID 165392310) has the molecular formula C24H23F2NS and a molecular weight of 395.52 g/mol. Its IUPAC name is 1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
PubChem CID165392310
Molecular FormulaC24H23F2NS
Molecular Weight395.52 g/mol
Exact Mass395.15
IUPAC Name1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCC1CCC(c2ccc(C#Cc3cc(F)c(N=C=S)cc3F)cc2)CC1
InChIInChI=1S/C24H23F2NS/c1-2-3-17-4-9-19(10-5-17)20-11-6-18(7-12-20)8-13-21-14-23(26)24(27-16-28)15-22(21)25/h6-7,11-12,14-15,17,19H,2-5,9-10H2,1H3
InChIKeyNCMONIAWLDUMQV-UHFFFAOYSA-N
XLogP7.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 57.17
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'}

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Related Compounds

1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 163272795
1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 170414502
1,4-difluoro-2-isothiocyanato-5-[2-(4-propylphenyl)ethynyl]benzene
CID 165392340
1-[4-(4-butylcyclohexyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene
CID 165392335
2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene
CID 14365889
1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 20683446
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 20625390
1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 170414504
1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 171752256
1,2,4,5-tetrafluoro-3-isothiocyanato-6-[4-(4-propylcyclohexyl)phenyl]benzene
CID 156643590
2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 67864505
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865

Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene (CID 165392310) is 1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene is CCCC1CCC(c2ccc(C#Cc3cc(F)c(N=C=S)cc3F)cc2)CC1.
What is the InChIKey of 1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is NCMONIAWLDUMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2NS/c1-2-3-17-4-9-19(10-5-17)20-11-6-18(7-12-20)8-13-21-14-23(26)24(27-16-28)15-22(21)25/h6-7,11-12,14-15,17,19H,2-5,9-10H2,1H3.
What are the key properties of 1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 395.52 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 165392310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).