1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene

C25H26FNS — CID 163272795

IUPAC1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCC1CCC(c2ccc(C#Cc3cc(C)c(N=C=S)c(F)c3)cc2)CC1
InChIInChI=1S/C25H26FNS/c1-3-4-19-7-11-22(12-8-19)23-13-9-20(10-14-23)5-6-21-15-18(2)25(27-17-28)24(26)16-21/h9-10,13-16,19,22H,3-4,7-8,11-12H2,1-2H3
InChIKeyBCRONQRIXVGCLH-UHFFFAOYSA-N
MW391.56 g/mol
LogP7.34
Rot. Bonds4

About 1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene

1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene (PubChem CID 163272795) has the molecular formula C25H26FNS and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
PubChem CID163272795
Molecular FormulaC25H26FNS
Molecular Weight391.56 g/mol
Exact Mass391.18
IUPAC Name1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCC1CCC(c2ccc(C#Cc3cc(C)c(N=C=S)c(F)c3)cc2)CC1
InChIInChI=1S/C25H26FNS/c1-3-4-19-7-11-22(12-8-19)23-13-9-20(10-14-23)5-6-21-15-18(2)25(27-17-28)24(26)16-21/h9-10,13-16,19,22H,3-4,7-8,11-12H2,1-2H3
InChIKeyBCRONQRIXVGCLH-UHFFFAOYSA-N
XLogP7.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 57.34
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

1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 170414502
1,4-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 165392310
1-chloro-5-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-2-isothiocyanato-3-methylbenzene
CID 171419568
1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 170414504
1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 20683446
5-[2-[4-(4-cyclopentylcyclohexyl)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 146262152
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 20625390
6-[2-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279781
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
1-fluoro-2-methyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139875825
2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile
CID 102416028

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene (CID 163272795) is 1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene is CCCC1CCC(c2ccc(C#Cc3cc(C)c(N=C=S)c(F)c3)cc2)CC1.
What is the InChIKey of 1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is BCRONQRIXVGCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNS/c1-3-4-19-7-11-22(12-8-19)23-13-9-20(10-14-23)5-6-21-15-18(2)25(27-17-28)24(26)16-21/h9-10,13-16,19,22H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of 1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 391.56 g/mol, XLogP of 7.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 163272795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).