3-cyclohexylimino-2-(4-fluorophenyl)-4-piperidin-1-yl-2-azaspiro[4.5]decane-1-thione

C26H36FN3S — CID 46289334

IUPAC3-cyclohexylimino-2-(4-fluorophenyl)-4-piperidin-1-yl-2-azaspiro[4.5]decane-1-thione
SMILESFc1ccc(N2C(=S)C3(CCCCC3)C(N3CCCCC3)/C2=N\C2CCCCC2)cc1
InChIInChI=1S/C26H36FN3S/c27-20-12-14-22(15-13-20)30-24(28-21-10-4-1-5-11-21)23(29-18-8-3-9-19-29)26(25(30)31)16-6-2-7-17-26/h12-15,21,23H,1-11,16-19H2/b28-24+
InChIKeyVVWRIFLZGXTUFT-ZZIIXHQDSA-N
MW441.66 g/mol
LogP6.51
Rot. Bonds3

About 3-cyclohexylimino-2-(4-fluorophenyl)-4-piperidin-1-yl-2-azaspiro[4.5]decane-1-thione

3-cyclohexylimino-2-(4-fluorophenyl)-4-piperidin-1-yl-2-azaspiro[4.5]decane-1-thione (PubChem CID 46289334) has the molecular formula C26H36FN3S and a molecular weight of 441.66 g/mol. Its IUPAC name is 3-cyclohexylimino-2-(4-fluorophenyl)-4-piperidin-1-yl-2-azaspiro[4.5]decane-1-thione.

Molecular Properties

Compound Name3-cyclohexylimino-2-(4-fluorophenyl)-4-piperidin-1-yl-2-azaspiro[4.5]decane-1-thione
PubChem CID46289334
Molecular FormulaC26H36FN3S
Molecular Weight441.66 g/mol
Exact Mass441.26
IUPAC Name3-cyclohexylimino-2-(4-fluorophenyl)-4-piperidin-1-yl-2-azaspiro[4.5]decane-1-thione
SMILESFc1ccc(N2C(=S)C3(CCCCC3)C(N3CCCCC3)/C2=N\C2CCCCC2)cc1
InChIInChI=1S/C26H36FN3S/c27-20-12-14-22(15-13-20)30-24(28-21-10-4-1-5-11-21)23(29-18-8-3-9-19-29)26(25(30)31)16-6-2-7-17-26/h12-15,21,23H,1-11,16-19H2/b28-24+
InChIKeyVVWRIFLZGXTUFT-ZZIIXHQDSA-N
XLogP6.51
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylimino-2-(4-fluorophenyl)-4-piperidin-1-yl-2-azaspiro[4.5]decane-1-thione?
The IUPAC name of 3-cyclohexylimino-2-(4-fluorophenyl)-4-piperidin-1-yl-2-azaspiro[4.5]decane-1-thione (CID 46289334) is 3-cyclohexylimino-2-(4-fluorophenyl)-4-piperidin-1-yl-2-azaspiro[4.5]decane-1-thione.
What is the SMILES notation for 3-cyclohexylimino-2-(4-fluorophenyl)-4-piperidin-1-yl-2-azaspiro[4.5]decane-1-thione?
The canonical SMILES for 3-cyclohexylimino-2-(4-fluorophenyl)-4-piperidin-1-yl-2-azaspiro[4.5]decane-1-thione is Fc1ccc(N2C(=S)C3(CCCCC3)C(N3CCCCC3)/C2=N\C2CCCCC2)cc1.
What is the InChIKey of 3-cyclohexylimino-2-(4-fluorophenyl)-4-piperidin-1-yl-2-azaspiro[4.5]decane-1-thione?
The InChIKey is VVWRIFLZGXTUFT-ZZIIXHQDSA-N. The full InChI is InChI=1S/C26H36FN3S/c27-20-12-14-22(15-13-20)30-24(28-21-10-4-1-5-11-21)23(29-18-8-3-9-19-29)26(25(30)31)16-6-2-7-17-26/h12-15,21,23H,1-11,16-19H2/b28-24+.
What are the key properties of 3-cyclohexylimino-2-(4-fluorophenyl)-4-piperidin-1-yl-2-azaspiro[4.5]decane-1-thione?
3-cyclohexylimino-2-(4-fluorophenyl)-4-piperidin-1-yl-2-azaspiro[4.5]decane-1-thione has a molecular weight of 441.66 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylimino-2-(4-fluorophenyl)-4-piperidin-1-yl-2-azaspiro[4.5]decane-1-thione is sourced from PubChem (CID 46289334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).