2-fluoro-1-isothiocyanato-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene

C24H34FNS — CID 23572261

IUPAC2-fluoro-1-isothiocyanato-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
SMILESCCCC1CCC(C2CCC(CCc3ccc(N=C=S)c(F)c3)CC2)CC1
InChIInChI=1S/C24H34FNS/c1-2-3-18-6-11-21(12-7-18)22-13-8-19(9-14-22)4-5-20-10-15-24(26-17-27)23(25)16-20/h10,15-16,18-19,21-22H,2-9,11-14H2,1H3
InChIKeyOCNZTDPTXOUNQL-UHFFFAOYSA-N
MW387.61 g/mol
LogP7.91
Rot. Bonds7

About 2-fluoro-1-isothiocyanato-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene

2-fluoro-1-isothiocyanato-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene (PubChem CID 23572261) has the molecular formula C24H34FNS and a molecular weight of 387.61 g/mol. Its IUPAC name is 2-fluoro-1-isothiocyanato-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-isothiocyanato-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
PubChem CID23572261
Molecular FormulaC24H34FNS
Molecular Weight387.61 g/mol
Exact Mass387.24
IUPAC Name2-fluoro-1-isothiocyanato-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
SMILESCCCC1CCC(C2CCC(CCc3ccc(N=C=S)c(F)c3)CC2)CC1
InChIInChI=1S/C24H34FNS/c1-2-3-18-6-11-21(12-7-18)22-13-8-19(9-14-22)4-5-20-10-15-24(26-17-27)23(25)16-20/h10,15-16,18-19,21-22H,2-9,11-14H2,1H3
InChIKeyOCNZTDPTXOUNQL-UHFFFAOYSA-N
XLogP7.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 57.91
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'}

Analyze 2-fluoro-1-isothiocyanato-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene with MolForge

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

Launch Full Analysis

Related Compounds

2-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]-1-prop-1-ynylbenzene
CID 18653628
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-1,2-difluorobenzene
CID 14993441
2-fluoro-1-[2-[2-[2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]ethoxy]ethyl]-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene
CID 140976267
1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 171752256
1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene
CID 58555509
1-(4-butylcyclohexyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 151687811
4-[2-[4-[(E)-2-[4-(4-ethylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]-1,2-difluorobenzene
CID 19992698
2-[4-[2-[3-fluoro-4-[2-[2-[2-fluoro-4-[2-[4-(5-propyl-1,3-dioxan-2-yl)cyclohexyl]ethyl]phenyl]ethoxy]ethyl]phenyl]ethyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 139711218
2-fluoro-1-isothiocyanato-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 142237279
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile
CID 67894337
2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383221
2-[4-(4-propylcyclohexyl)cyclohexyl]ethylbenzene
CID 22157204

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-isothiocyanato-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene?
The IUPAC name of 2-fluoro-1-isothiocyanato-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene (CID 23572261) is 2-fluoro-1-isothiocyanato-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene.
What is the SMILES notation for 2-fluoro-1-isothiocyanato-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene?
The canonical SMILES for 2-fluoro-1-isothiocyanato-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene is CCCC1CCC(C2CCC(CCc3ccc(N=C=S)c(F)c3)CC2)CC1.
What is the InChIKey of 2-fluoro-1-isothiocyanato-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene?
The InChIKey is OCNZTDPTXOUNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FNS/c1-2-3-18-6-11-21(12-7-18)22-13-8-19(9-14-22)4-5-20-10-15-24(26-17-27)23(25)16-20/h10,15-16,18-19,21-22H,2-9,11-14H2,1H3.
What are the key properties of 2-fluoro-1-isothiocyanato-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene?
2-fluoro-1-isothiocyanato-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene has a molecular weight of 387.61 g/mol, XLogP of 7.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-isothiocyanato-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene is sourced from PubChem (CID 23572261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).