5-[3-ethyl-4-[2-(4-propylcyclohexyl)ethynyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene

C26H27F2NS — CID 171752412

IUPAC5-[3-ethyl-4-[2-(4-propylcyclohexyl)ethynyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene
SMILESCCCC1CCC(C#Cc2ccc(-c3cc(F)c(N=C=S)c(F)c3)cc2CC)CC1
InChIInChI=1S/C26H27F2NS/c1-3-5-18-6-8-19(9-7-18)10-11-21-12-13-22(14-20(21)4-2)23-15-24(27)26(29-17-30)25(28)16-23/h12-16,18-19H,3-9H2,1-2H3
InChIKeyGJKWKQXQDVUCIH-UHFFFAOYSA-N
MW423.57 g/mol
LogP7.89
Rot. Bonds5

About 5-[3-ethyl-4-[2-(4-propylcyclohexyl)ethynyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene

5-[3-ethyl-4-[2-(4-propylcyclohexyl)ethynyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene (PubChem CID 171752412) has the molecular formula C26H27F2NS and a molecular weight of 423.57 g/mol. Its IUPAC name is 5-[3-ethyl-4-[2-(4-propylcyclohexyl)ethynyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene.

Molecular Properties

Compound Name5-[3-ethyl-4-[2-(4-propylcyclohexyl)ethynyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene
PubChem CID171752412
Molecular FormulaC26H27F2NS
Molecular Weight423.57 g/mol
Exact Mass423.18
IUPAC Name5-[3-ethyl-4-[2-(4-propylcyclohexyl)ethynyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene
SMILESCCCC1CCC(C#Cc2ccc(-c3cc(F)c(N=C=S)c(F)c3)cc2CC)CC1
InChIInChI=1S/C26H27F2NS/c1-3-5-18-6-8-19(9-7-18)10-11-21-12-13-22(14-20(21)4-2)23-15-24(27)26(29-17-30)25(28)16-23/h12-16,18-19H,3-9H2,1-2H3
InChIKeyGJKWKQXQDVUCIH-UHFFFAOYSA-N
XLogP7.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.57
LogP ≤ 57.89
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-[3-ethyl-4-[2-(4-propylcyclohexyl)ethynyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene 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

1-ethyl-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 68646551
5-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluoro-2-[2-(4-methylcyclohexyl)ethynyl]benzene
CID 165392344
2,3-difluoro-1-methyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 68646305
2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline
CID 167218017
4-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-3-ethylphenol
CID 165392345
1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 171752256
1-[2-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-isothiocyanatobenzene
CID 165166518
1-[3-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]-2-(trifluoromethyl)phenyl]propan-1-one
CID 118287037
2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine
CID 19386309
6-[2-[2-ethyl-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279798
1,3-difluoro-5-(4-pent-4-ynylphenyl)-2-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 142641536
1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 163272795

Frequently Asked Questions

What is the IUPAC name of 5-[3-ethyl-4-[2-(4-propylcyclohexyl)ethynyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene?
The IUPAC name of 5-[3-ethyl-4-[2-(4-propylcyclohexyl)ethynyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene (CID 171752412) is 5-[3-ethyl-4-[2-(4-propylcyclohexyl)ethynyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene.
What is the SMILES notation for 5-[3-ethyl-4-[2-(4-propylcyclohexyl)ethynyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene?
The canonical SMILES for 5-[3-ethyl-4-[2-(4-propylcyclohexyl)ethynyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene is CCCC1CCC(C#Cc2ccc(-c3cc(F)c(N=C=S)c(F)c3)cc2CC)CC1.
What is the InChIKey of 5-[3-ethyl-4-[2-(4-propylcyclohexyl)ethynyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene?
The InChIKey is GJKWKQXQDVUCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2NS/c1-3-5-18-6-8-19(9-7-18)10-11-21-12-13-22(14-20(21)4-2)23-15-24(27)26(29-17-30)25(28)16-23/h12-16,18-19H,3-9H2,1-2H3.
What are the key properties of 5-[3-ethyl-4-[2-(4-propylcyclohexyl)ethynyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene?
5-[3-ethyl-4-[2-(4-propylcyclohexyl)ethynyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene has a molecular weight of 423.57 g/mol, XLogP of 7.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-ethyl-4-[2-(4-propylcyclohexyl)ethynyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene is sourced from PubChem (CID 171752412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).