[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione

C19H18Cl2FNOS — CID 3566304

IUPAC[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione
SMILESFc1ccc(COc2c(Cl)cc(C(=S)N3CCCCC3)cc2Cl)cc1
InChIInChI=1S/C19H18Cl2FNOS/c20-16-10-14(19(25)23-8-2-1-3-9-23)11-17(21)18(16)24-12-13-4-6-15(22)7-5-13/h4-7,10-11H,1-3,8-9,12H2
InChIKeyBKPLMXWQHTUEEM-UHFFFAOYSA-N
MW398.33 g/mol
LogP5.87
Rot. Bonds4

About [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione

[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione (PubChem CID 3566304) has the molecular formula C19H18Cl2FNOS and a molecular weight of 398.33 g/mol. Its IUPAC name is [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione.

Molecular Properties

Compound Name[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione
PubChem CID3566304
Molecular FormulaC19H18Cl2FNOS
Molecular Weight398.33 g/mol
Exact Mass397.05
IUPAC Name[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione
SMILESFc1ccc(COc2c(Cl)cc(C(=S)N3CCCCC3)cc2Cl)cc1
InChIInChI=1S/C19H18Cl2FNOS/c20-16-10-14(19(25)23-8-2-1-3-9-23)11-17(21)18(16)24-12-13-4-6-15(22)7-5-13/h4-7,10-11H,1-3,8-9,12H2
InChIKeyBKPLMXWQHTUEEM-UHFFFAOYSA-N
XLogP5.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.33
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione?
The IUPAC name of [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione (CID 3566304) is [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione.
What is the SMILES notation for [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione?
The canonical SMILES for [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione is Fc1ccc(COc2c(Cl)cc(C(=S)N3CCCCC3)cc2Cl)cc1.
What is the InChIKey of [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione?
The InChIKey is BKPLMXWQHTUEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2FNOS/c20-16-10-14(19(25)23-8-2-1-3-9-23)11-17(21)18(16)24-12-13-4-6-15(22)7-5-13/h4-7,10-11H,1-3,8-9,12H2.
What are the key properties of [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione?
[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione has a molecular weight of 398.33 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione is sourced from PubChem (CID 3566304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).