[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione

C22H26FNO2S — CID 4664804

IUPAC[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
SMILESCCOc1cc(C(=S)N2CCC(C)CC2)ccc1OCc1cccc(F)c1
InChIInChI=1S/C22H26FNO2S/c1-3-25-21-14-18(22(27)24-11-9-16(2)10-12-24)7-8-20(21)26-15-17-5-4-6-19(23)13-17/h4-8,13-14,16H,3,9-12,15H2,1-2H3
InChIKeyRTHYFWFETQIRSR-UHFFFAOYSA-N
MW387.52 g/mol
LogP5.21
Rot. Bonds6

About [3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione

[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione (PubChem CID 4664804) has the molecular formula C22H26FNO2S and a molecular weight of 387.52 g/mol. Its IUPAC name is [3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione.

Molecular Properties

Compound Name[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
PubChem CID4664804
Molecular FormulaC22H26FNO2S
Molecular Weight387.52 g/mol
Exact Mass387.17
IUPAC Name[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
SMILESCCOc1cc(C(=S)N2CCC(C)CC2)ccc1OCc1cccc(F)c1
InChIInChI=1S/C22H26FNO2S/c1-3-25-21-14-18(22(27)24-11-9-16(2)10-12-24)7-8-20(21)26-15-17-5-4-6-19(23)13-17/h4-8,13-14,16H,3,9-12,15H2,1-2H3
InChIKeyRTHYFWFETQIRSR-UHFFFAOYSA-N
XLogP5.21
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-[(3-fluorophenyl)methoxy]benzoic acid
CID 6462606
(3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione
CID 1142376
[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 4640773
[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione
CID 4042855
(4-ethoxy-3-fluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 110762195
(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione
CID 137059437
(NZ)-N-[[2-[(3-fluorophenyl)methoxy]-6-methyl-3-pyridinyl]-(4-methylpiperidin-1-yl)methylidene]hydroxylamine
CID 56679498
3,4-diethoxy-N-[(E)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126325507
(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1290183
3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656435
(3S,4R)-1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134710795
azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione
CID 7369964

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione?
The IUPAC name of [3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione (CID 4664804) is [3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione.
What is the SMILES notation for [3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione?
The canonical SMILES for [3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione is CCOc1cc(C(=S)N2CCC(C)CC2)ccc1OCc1cccc(F)c1.
What is the InChIKey of [3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione?
The InChIKey is RTHYFWFETQIRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO2S/c1-3-25-21-14-18(22(27)24-11-9-16(2)10-12-24)7-8-20(21)26-15-17-5-4-6-19(23)13-17/h4-8,13-14,16H,3,9-12,15H2,1-2H3.
What are the key properties of [3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione?
[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione has a molecular weight of 387.52 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione is sourced from PubChem (CID 4664804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).