1-isothiocyanato-4-[3-[2-(4-pentylphenyl)ethyl]cyclohexyl]benzene

C26H33NS — CID 57072623

IUPAC1-isothiocyanato-4-[3-[2-(4-pentylphenyl)ethyl]cyclohexyl]benzene
SMILESCCCCCc1ccc(CCC2CCCC(c3ccc(N=C=S)cc3)C2)cc1
InChIInChI=1S/C26H33NS/c1-2-3-4-6-21-9-11-22(12-10-21)13-14-23-7-5-8-25(19-23)24-15-17-26(18-16-24)27-20-28/h9-12,15-18,23,25H,2-8,13-14,19H2,1H3
InChIKeyHCFIUUUMNAKRPO-UHFFFAOYSA-N
MW391.62 g/mol
LogP8.06
Rot. Bonds9

About 1-isothiocyanato-4-[3-[2-(4-pentylphenyl)ethyl]cyclohexyl]benzene

1-isothiocyanato-4-[3-[2-(4-pentylphenyl)ethyl]cyclohexyl]benzene (PubChem CID 57072623) has the molecular formula C26H33NS and a molecular weight of 391.62 g/mol. Its IUPAC name is 1-isothiocyanato-4-[3-[2-(4-pentylphenyl)ethyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-isothiocyanato-4-[3-[2-(4-pentylphenyl)ethyl]cyclohexyl]benzene
PubChem CID57072623
Molecular FormulaC26H33NS
Molecular Weight391.62 g/mol
Exact Mass391.23
IUPAC Name1-isothiocyanato-4-[3-[2-(4-pentylphenyl)ethyl]cyclohexyl]benzene
SMILESCCCCCc1ccc(CCC2CCCC(c3ccc(N=C=S)cc3)C2)cc1
InChIInChI=1S/C26H33NS/c1-2-3-4-6-21-9-11-22(12-10-21)13-14-23-7-5-8-25(19-23)24-15-17-26(18-16-24)27-20-28/h9-12,15-18,23,25H,2-8,13-14,19H2,1H3
InChIKeyHCFIUUUMNAKRPO-UHFFFAOYSA-N
XLogP8.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.62
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-isothiocyanatophenyl)-5-(4-pentylphenyl)-1,3-dioxane
CID 14149958
1-isothiocyanato-4-(4-nonylcyclohexyl)benzene
CID 86119952
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 101231370
1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157310
1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157227
1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22157189
1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22152674
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-bromo-4-(3-propylcyclohexyl)benzene
CID 141294592
1-(4-ethylcyclohexyl)-4-pentylbenzene
CID 20683439
1-(4-ethylcyclohexyl)-4-nonylbenzene
CID 20683410

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-4-[3-[2-(4-pentylphenyl)ethyl]cyclohexyl]benzene?
The IUPAC name of 1-isothiocyanato-4-[3-[2-(4-pentylphenyl)ethyl]cyclohexyl]benzene (CID 57072623) is 1-isothiocyanato-4-[3-[2-(4-pentylphenyl)ethyl]cyclohexyl]benzene.
What is the SMILES notation for 1-isothiocyanato-4-[3-[2-(4-pentylphenyl)ethyl]cyclohexyl]benzene?
The canonical SMILES for 1-isothiocyanato-4-[3-[2-(4-pentylphenyl)ethyl]cyclohexyl]benzene is CCCCCc1ccc(CCC2CCCC(c3ccc(N=C=S)cc3)C2)cc1.
What is the InChIKey of 1-isothiocyanato-4-[3-[2-(4-pentylphenyl)ethyl]cyclohexyl]benzene?
The InChIKey is HCFIUUUMNAKRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NS/c1-2-3-4-6-21-9-11-22(12-10-21)13-14-23-7-5-8-25(19-23)24-15-17-26(18-16-24)27-20-28/h9-12,15-18,23,25H,2-8,13-14,19H2,1H3.
What are the key properties of 1-isothiocyanato-4-[3-[2-(4-pentylphenyl)ethyl]cyclohexyl]benzene?
1-isothiocyanato-4-[3-[2-(4-pentylphenyl)ethyl]cyclohexyl]benzene has a molecular weight of 391.62 g/mol, XLogP of 8.06, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-[3-[2-(4-pentylphenyl)ethyl]cyclohexyl]benzene is sourced from PubChem (CID 57072623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).