1-isothiocyanato-4-(4-nonylcyclohexyl)benzene

C22H33NS — CID 86119952

IUPAC1-isothiocyanato-4-(4-nonylcyclohexyl)benzene
SMILESCCCCCCCCCC1CCC(c2ccc(N=C=S)cc2)CC1
InChIInChI=1S/C22H33NS/c1-2-3-4-5-6-7-8-9-19-10-12-20(13-11-19)21-14-16-22(17-15-21)23-18-24/h14-17,19-20H,2-13H2,1H3
InChIKeyZDIKQGQARXPXIA-UHFFFAOYSA-N
MW343.58 g/mol
LogP7.84
Rot. Bonds10

About 1-isothiocyanato-4-(4-nonylcyclohexyl)benzene

1-isothiocyanato-4-(4-nonylcyclohexyl)benzene (PubChem CID 86119952) has the molecular formula C22H33NS and a molecular weight of 343.58 g/mol. Its IUPAC name is 1-isothiocyanato-4-(4-nonylcyclohexyl)benzene.

Molecular Properties

Compound Name1-isothiocyanato-4-(4-nonylcyclohexyl)benzene
PubChem CID86119952
Molecular FormulaC22H33NS
Molecular Weight343.58 g/mol
Exact Mass343.23
IUPAC Name1-isothiocyanato-4-(4-nonylcyclohexyl)benzene
SMILESCCCCCCCCCC1CCC(c2ccc(N=C=S)cc2)CC1
InChIInChI=1S/C22H33NS/c1-2-3-4-5-6-7-8-9-19-10-12-20(13-11-19)21-14-16-22(17-15-21)23-18-24/h14-17,19-20H,2-13H2,1H3
InChIKeyZDIKQGQARXPXIA-UHFFFAOYSA-N
XLogP7.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.58
LogP ≤ 57.84
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'}

Analyze 1-isothiocyanato-4-(4-nonylcyclohexyl)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

1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157310
1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22157189
1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22152674
1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157227
1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene
CID 168853386
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-isothiocyanato-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739070
1-[4-[(Z)-hex-4-enyl]cyclohexyl]-4-isothiocyanatobenzene
CID 88596661
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-4-(4-nonylcyclohexyl)benzene?
The IUPAC name of 1-isothiocyanato-4-(4-nonylcyclohexyl)benzene (CID 86119952) is 1-isothiocyanato-4-(4-nonylcyclohexyl)benzene.
What is the SMILES notation for 1-isothiocyanato-4-(4-nonylcyclohexyl)benzene?
The canonical SMILES for 1-isothiocyanato-4-(4-nonylcyclohexyl)benzene is CCCCCCCCCC1CCC(c2ccc(N=C=S)cc2)CC1.
What is the InChIKey of 1-isothiocyanato-4-(4-nonylcyclohexyl)benzene?
The InChIKey is ZDIKQGQARXPXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NS/c1-2-3-4-5-6-7-8-9-19-10-12-20(13-11-19)21-14-16-22(17-15-21)23-18-24/h14-17,19-20H,2-13H2,1H3.
What are the key properties of 1-isothiocyanato-4-(4-nonylcyclohexyl)benzene?
1-isothiocyanato-4-(4-nonylcyclohexyl)benzene has a molecular weight of 343.58 g/mol, XLogP of 7.84, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-(4-nonylcyclohexyl)benzene is sourced from PubChem (CID 86119952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).