1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane

C22H35NS — CID 89201346

IUPAC1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane
SMILESCC1CCC(C=CC2CCC(C3CCC(N=C=S)CC3)CC2)CC1
InChIInChI=1S/C22H35NS/c1-17-2-4-18(5-3-17)6-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)23-16-24/h6-7,17-22H,2-5,8-15H2,1H3
InChIKeyMYRRMLXRJAPKKU-UHFFFAOYSA-N
MW345.60 g/mol
LogP6.84
Rot. Bonds4

About 1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane

1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane (PubChem CID 89201346) has the molecular formula C22H35NS and a molecular weight of 345.60 g/mol. Its IUPAC name is 1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane
PubChem CID89201346
Molecular FormulaC22H35NS
Molecular Weight345.60 g/mol
Exact Mass345.25
IUPAC Name1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane
SMILESCC1CCC(C=CC2CCC(C3CCC(N=C=S)CC3)CC2)CC1
InChIInChI=1S/C22H35NS/c1-17-2-4-18(5-3-17)6-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)23-16-24/h6-7,17-22H,2-5,8-15H2,1H3
InChIKeyMYRRMLXRJAPKKU-UHFFFAOYSA-N
XLogP6.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.60
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane (CID 89201346) is 1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane is CC1CCC(C=CC2CCC(C3CCC(N=C=S)CC3)CC2)CC1.
What is the InChIKey of 1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane?
The InChIKey is MYRRMLXRJAPKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NS/c1-17-2-4-18(5-3-17)6-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)23-16-24/h6-7,17-22H,2-5,8-15H2,1H3.
What are the key properties of 1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane?
1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane has a molecular weight of 345.60 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 89201346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).