[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione

C18H17ClFNO2S — CID 3469163

IUPAC[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
SMILESFc1ccc(COc2ccc(C(=S)N3CCOCC3)cc2Cl)cc1
InChIInChI=1S/C18H17ClFNO2S/c19-16-11-14(18(24)21-7-9-22-10-8-21)3-6-17(16)23-12-13-1-4-15(20)5-2-13/h1-6,11H,7-10,12H2
InChIKeyXCJSKSKNRHBSOB-UHFFFAOYSA-N
MW365.86 g/mol
LogP4.07
Rot. Bonds4

About [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione

[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione (PubChem CID 3469163) has the molecular formula C18H17ClFNO2S and a molecular weight of 365.86 g/mol. Its IUPAC name is [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione.

Molecular Properties

Compound Name[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
PubChem CID3469163
Molecular FormulaC18H17ClFNO2S
Molecular Weight365.86 g/mol
Exact Mass365.07
IUPAC Name[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
SMILESFc1ccc(COc2ccc(C(=S)N3CCOCC3)cc2Cl)cc1
InChIInChI=1S/C18H17ClFNO2S/c19-16-11-14(18(24)21-7-9-22-10-8-21)3-6-17(16)23-12-13-1-4-15(20)5-2-13/h1-6,11H,7-10,12H2
InChIKeyXCJSKSKNRHBSOB-UHFFFAOYSA-N
XLogP4.07
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 54.07
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-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione?
The IUPAC name of [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione (CID 3469163) is [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione.
What is the SMILES notation for [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione?
The canonical SMILES for [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione is Fc1ccc(COc2ccc(C(=S)N3CCOCC3)cc2Cl)cc1.
What is the InChIKey of [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione?
The InChIKey is XCJSKSKNRHBSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO2S/c19-16-11-14(18(24)21-7-9-22-10-8-21)3-6-17(16)23-12-13-1-4-15(20)5-2-13/h1-6,11H,7-10,12H2.
What are the key properties of [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione?
[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione has a molecular weight of 365.86 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione is sourced from PubChem (CID 3469163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).