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

C18H16Cl2FNO2S — CID 3514601

IUPAC[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
SMILESFc1ccc(COc2c(Cl)cc(C(=S)N3CCOCC3)cc2Cl)cc1
InChIInChI=1S/C18H16Cl2FNO2S/c19-15-9-13(18(25)22-5-7-23-8-6-22)10-16(20)17(15)24-11-12-1-3-14(21)4-2-12/h1-4,9-10H,5-8,11H2
InChIKeyULUBJGMGEBZTMG-UHFFFAOYSA-N
MW400.30 g/mol
LogP4.72
Rot. Bonds4

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

[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione (PubChem CID 3514601) has the molecular formula C18H16Cl2FNO2S and a molecular weight of 400.30 g/mol. Its IUPAC name is [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione.

Molecular Properties

Compound Name[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
PubChem CID3514601
Molecular FormulaC18H16Cl2FNO2S
Molecular Weight400.30 g/mol
Exact Mass399.03
IUPAC Name[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
SMILESFc1ccc(COc2c(Cl)cc(C(=S)N3CCOCC3)cc2Cl)cc1
InChIInChI=1S/C18H16Cl2FNO2S/c19-15-9-13(18(25)22-5-7-23-8-6-22)10-16(20)17(15)24-11-12-1-3-14(21)4-2-12/h1-4,9-10H,5-8,11H2
InChIKeyULUBJGMGEBZTMG-UHFFFAOYSA-N
XLogP4.72
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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]-morpholin-4-ylmethanethione?
The IUPAC name of [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione (CID 3514601) is [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione.
What is the SMILES notation for [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione?
The canonical SMILES for [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione is Fc1ccc(COc2c(Cl)cc(C(=S)N3CCOCC3)cc2Cl)cc1.
What is the InChIKey of [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione?
The InChIKey is ULUBJGMGEBZTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FNO2S/c19-15-9-13(18(25)22-5-7-23-8-6-22)10-16(20)17(15)24-11-12-1-3-14(21)4-2-12/h1-4,9-10H,5-8,11H2.
What are the key properties of [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione?
[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione has a molecular weight of 400.30 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione is sourced from PubChem (CID 3514601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).