[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione

C20H21ClFNO3S — CID 1261044

IUPAC[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
SMILESCCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C20H21ClFNO3S/c1-2-25-18-12-15(20(27)23-7-9-24-10-8-23)11-16(21)19(18)26-13-14-5-3-4-6-17(14)22/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyNXBFLIRHWAWSSB-UHFFFAOYSA-N
MW409.91 g/mol
LogP4.46
Rot. Bonds6

About [3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione

[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione (PubChem CID 1261044) has the molecular formula C20H21ClFNO3S and a molecular weight of 409.91 g/mol. Its IUPAC name is [3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione.

Molecular Properties

Compound Name[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
PubChem CID1261044
Molecular FormulaC20H21ClFNO3S
Molecular Weight409.91 g/mol
Exact Mass409.09
IUPAC Name[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
SMILESCCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C20H21ClFNO3S/c1-2-25-18-12-15(20(27)23-7-9-24-10-8-23)11-16(21)19(18)26-13-14-5-3-4-6-17(14)22/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyNXBFLIRHWAWSSB-UHFFFAOYSA-N
XLogP4.46
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
CID 3909592
3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate
CID 8707056
(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-morpholin-4-ylmethanethione
CID 4650978
2-[[2,6-dichloro-4-(morpholine-4-carbothioyl)phenoxy]methyl]benzonitrile
CID 3881798
[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
CID 126378097
3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide
CID 20989280
[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione
CID 4042855
2-[2-chloro-6-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-N-(2-fluorophenyl)acetamide
CID 2211577
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717107
3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzoic acid
CID 8707053
4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059463
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 4718662

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione?
The IUPAC name of [3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione (CID 1261044) is [3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione.
What is the SMILES notation for [3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione?
The canonical SMILES for [3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione is CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1OCc1ccccc1F.
What is the InChIKey of [3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione?
The InChIKey is NXBFLIRHWAWSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO3S/c1-2-25-18-12-15(20(27)23-7-9-24-10-8-23)11-16(21)19(18)26-13-14-5-3-4-6-17(14)22/h3-6,11-12H,2,7-10,13H2,1H3.
What are the key properties of [3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione?
[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione has a molecular weight of 409.91 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione is sourced from PubChem (CID 1261044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).