1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanethione

C26H31ClFN3O2S — CID 88983840

IUPAC1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanethione
SMILESO=Nc1ccc(NC2CCC(OCC(=S)N3CCC(c4ccc(Cl)cc4)CC3)CC2)cc1CF
InChIInChI=1S/C26H31ClFN3O2S/c27-21-3-1-18(2-4-21)19-11-13-31(14-12-19)26(34)17-33-24-8-5-22(6-9-24)29-23-7-10-25(30-32)20(15-23)16-28/h1-4,7,10,15,19,22,24,29H,5-6,8-9,11-14,16-17H2
InChIKeyRGMJXSYIUDPXAU-UHFFFAOYSA-N
MW504.07 g/mol
LogP7.15
Rot. Bonds8

About 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanethione

1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanethione (PubChem CID 88983840) has the molecular formula C26H31ClFN3O2S and a molecular weight of 504.07 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanethione.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanethione
PubChem CID88983840
Molecular FormulaC26H31ClFN3O2S
Molecular Weight504.07 g/mol
Exact Mass503.18
IUPAC Name1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanethione
SMILESO=Nc1ccc(NC2CCC(OCC(=S)N3CCC(c4ccc(Cl)cc4)CC3)CC2)cc1CF
InChIInChI=1S/C26H31ClFN3O2S/c27-21-3-1-18(2-4-21)19-11-13-31(14-12-19)26(34)17-33-24-8-5-22(6-9-24)29-23-7-10-25(30-32)20(15-23)16-28/h1-4,7,10,15,19,22,24,29H,5-6,8-9,11-14,16-17H2
InChIKeyRGMJXSYIUDPXAU-UHFFFAOYSA-N
XLogP7.15
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.07
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanethione with MolForge

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Related Compounds

1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone
CID 88983947
1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
CID 58118198
1-[4-(4-methoxyphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
CID 58118406
2-(fluoromethyl)-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile
CID 70804082
4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile
CID 88984068
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxyethanethione
CID 58117993
1-[(2S,5R)-2,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
CID 88983969
1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-1-one
CID 88872977
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone
CID 58118077
2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 118654234
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 88983886
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
CID 58118029

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanethione?
The IUPAC name of 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanethione (CID 88983840) is 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanethione.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanethione?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanethione is O=Nc1ccc(NC2CCC(OCC(=S)N3CCC(c4ccc(Cl)cc4)CC3)CC2)cc1CF.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanethione?
The InChIKey is RGMJXSYIUDPXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN3O2S/c27-21-3-1-18(2-4-21)19-11-13-31(14-12-19)26(34)17-33-24-8-5-22(6-9-24)29-23-7-10-25(30-32)20(15-23)16-28/h1-4,7,10,15,19,22,24,29H,5-6,8-9,11-14,16-17H2.
What are the key properties of 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanethione?
1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanethione has a molecular weight of 504.07 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanethione is sourced from PubChem (CID 88983840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).