[4-[4-[2-(4-tert-butylcyclohexyl)propan-2-yl]cyclohexyl]cyclohexyl] thiocyanate

C26H45NS — CID 146181260

IUPAC[4-[4-[2-(4-tert-butylcyclohexyl)propan-2-yl]cyclohexyl]cyclohexyl] thiocyanate
SMILESCC(C)(C)C1CCC(C(C)(C)C2CCC(C3CCC(SC#N)CC3)CC2)CC1
InChIInChI=1S/C26H45NS/c1-25(2,3)21-12-14-23(15-13-21)26(4,5)22-10-6-19(7-11-22)20-8-16-24(17-9-20)28-18-27/h19-24H,6-17H2,1-5H3
InChIKeyWMKNWTUCCQUIID-UHFFFAOYSA-N
MW403.72 g/mol
LogP8.44
Rot. Bonds4

About [4-[4-[2-(4-tert-butylcyclohexyl)propan-2-yl]cyclohexyl]cyclohexyl] thiocyanate

[4-[4-[2-(4-tert-butylcyclohexyl)propan-2-yl]cyclohexyl]cyclohexyl] thiocyanate (PubChem CID 146181260) has the molecular formula C26H45NS and a molecular weight of 403.72 g/mol. Its IUPAC name is [4-[4-[2-(4-tert-butylcyclohexyl)propan-2-yl]cyclohexyl]cyclohexyl] thiocyanate.

Molecular Properties

Compound Name[4-[4-[2-(4-tert-butylcyclohexyl)propan-2-yl]cyclohexyl]cyclohexyl] thiocyanate
PubChem CID146181260
Molecular FormulaC26H45NS
Molecular Weight403.72 g/mol
Exact Mass403.33
IUPAC Name[4-[4-[2-(4-tert-butylcyclohexyl)propan-2-yl]cyclohexyl]cyclohexyl] thiocyanate
SMILESCC(C)(C)C1CCC(C(C)(C)C2CCC(C3CCC(SC#N)CC3)CC2)CC1
InChIInChI=1S/C26H45NS/c1-25(2,3)21-12-14-23(15-13-21)26(4,5)22-10-6-19(7-11-22)20-8-16-24(17-9-20)28-18-27/h19-24H,6-17H2,1-5H3
InChIKeyWMKNWTUCCQUIID-UHFFFAOYSA-N
XLogP8.44
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.72
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [4-[4-[2-(4-tert-butylcyclohexyl)propan-2-yl]cyclohexyl]cyclohexyl] thiocyanate 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 [4-[4-[2-(4-tert-butylcyclohexyl)propan-2-yl]cyclohexyl]cyclohexyl] thiocyanate?
The IUPAC name of [4-[4-[2-(4-tert-butylcyclohexyl)propan-2-yl]cyclohexyl]cyclohexyl] thiocyanate (CID 146181260) is [4-[4-[2-(4-tert-butylcyclohexyl)propan-2-yl]cyclohexyl]cyclohexyl] thiocyanate.
What is the SMILES notation for [4-[4-[2-(4-tert-butylcyclohexyl)propan-2-yl]cyclohexyl]cyclohexyl] thiocyanate?
The canonical SMILES for [4-[4-[2-(4-tert-butylcyclohexyl)propan-2-yl]cyclohexyl]cyclohexyl] thiocyanate is CC(C)(C)C1CCC(C(C)(C)C2CCC(C3CCC(SC#N)CC3)CC2)CC1.
What is the InChIKey of [4-[4-[2-(4-tert-butylcyclohexyl)propan-2-yl]cyclohexyl]cyclohexyl] thiocyanate?
The InChIKey is WMKNWTUCCQUIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NS/c1-25(2,3)21-12-14-23(15-13-21)26(4,5)22-10-6-19(7-11-22)20-8-16-24(17-9-20)28-18-27/h19-24H,6-17H2,1-5H3.
What are the key properties of [4-[4-[2-(4-tert-butylcyclohexyl)propan-2-yl]cyclohexyl]cyclohexyl] thiocyanate?
[4-[4-[2-(4-tert-butylcyclohexyl)propan-2-yl]cyclohexyl]cyclohexyl] thiocyanate has a molecular weight of 403.72 g/mol, XLogP of 8.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(4-tert-butylcyclohexyl)propan-2-yl]cyclohexyl]cyclohexyl] thiocyanate is sourced from PubChem (CID 146181260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).