1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene

C26H33NS — CID 22152674

IUPAC1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
SMILESCCCCCCCC1CCC(c2ccc(-c3ccc(N=C=S)cc3)cc2)CC1
InChIInChI=1S/C26H33NS/c1-2-3-4-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-16-18-26(19-17-25)27-20-28/h12-19,21-22H,2-11H2,1H3
InChIKeyQRFNKFDBMOTJSX-UHFFFAOYSA-N
MW391.62 g/mol
LogP8.72
Rot. Bonds9

About 1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene

1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene (PubChem CID 22152674) has the molecular formula C26H33NS and a molecular weight of 391.62 g/mol. Its IUPAC name is 1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene.

Molecular Properties

Compound Name1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
PubChem CID22152674
Molecular FormulaC26H33NS
Molecular Weight391.62 g/mol
Exact Mass391.23
IUPAC Name1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
SMILESCCCCCCCC1CCC(c2ccc(-c3ccc(N=C=S)cc3)cc2)CC1
InChIInChI=1S/C26H33NS/c1-2-3-4-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-16-18-26(19-17-25)27-20-28/h12-19,21-22H,2-11H2,1H3
InChIKeyQRFNKFDBMOTJSX-UHFFFAOYSA-N
XLogP8.72
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 ≤ 58.72
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

1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22157189
1-isothiocyanato-4-(4-nonylcyclohexyl)benzene
CID 86119952
1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157310
1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157227
1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene
CID 168853386
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
1-isothiocyanato-2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 168853369
2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272948
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404

Frequently Asked Questions

What is the IUPAC name of 1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene?
The IUPAC name of 1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene (CID 22152674) is 1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene.
What is the SMILES notation for 1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene?
The canonical SMILES for 1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene is CCCCCCCC1CCC(c2ccc(-c3ccc(N=C=S)cc3)cc2)CC1.
What is the InChIKey of 1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene?
The InChIKey is QRFNKFDBMOTJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NS/c1-2-3-4-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-16-18-26(19-17-25)27-20-28/h12-19,21-22H,2-11H2,1H3.
What are the key properties of 1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene?
1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene has a molecular weight of 391.62 g/mol, XLogP of 8.72, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene is sourced from PubChem (CID 22152674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).