[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione

C21H23ClFNO2S — CID 4042855

IUPAC[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione
SMILESCCOc1cc(C(=S)N2CCCCC2)cc(Cl)c1OCc1cccc(F)c1
InChIInChI=1S/C21H23ClFNO2S/c1-2-25-19-13-16(21(27)24-9-4-3-5-10-24)12-18(22)20(19)26-14-15-7-6-8-17(23)11-15/h6-8,11-13H,2-5,9-10,14H2,1H3
InChIKeyXMQZIMGUGNEZJV-UHFFFAOYSA-N
MW407.94 g/mol
LogP5.62
Rot. Bonds6

About [3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione

[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione (PubChem CID 4042855) has the molecular formula C21H23ClFNO2S and a molecular weight of 407.94 g/mol. Its IUPAC name is [3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione.

Molecular Properties

Compound Name[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione
PubChem CID4042855
Molecular FormulaC21H23ClFNO2S
Molecular Weight407.94 g/mol
Exact Mass407.11
IUPAC Name[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione
SMILESCCOc1cc(C(=S)N2CCCCC2)cc(Cl)c1OCc1cccc(F)c1
InChIInChI=1S/C21H23ClFNO2S/c1-2-25-19-13-16(21(27)24-9-4-3-5-10-24)12-18(22)20(19)26-14-15-7-6-8-17(23)11-15/h6-8,11-13H,2-5,9-10,14H2,1H3
InChIKeyXMQZIMGUGNEZJV-UHFFFAOYSA-N
XLogP5.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.94
LogP ≤ 55.62
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-chloro-5-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone
CID 2302016
(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione
CID 3969715
prop-2-enyl 3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]benzoate
CID 91682236
N-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine
CID 70790014
[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
CID 1261044
[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 4664804
4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzoic acid
CID 91683362
3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide
CID 22685956
(3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione
CID 1142376
N-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126125349
N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-chloroaniline
CID 126181103
(4-benzylpiperazin-1-yl)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methanethione
CID 126373362

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione?
The IUPAC name of [3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione (CID 4042855) is [3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione.
What is the SMILES notation for [3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione?
The canonical SMILES for [3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione is CCOc1cc(C(=S)N2CCCCC2)cc(Cl)c1OCc1cccc(F)c1.
What is the InChIKey of [3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione?
The InChIKey is XMQZIMGUGNEZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO2S/c1-2-25-19-13-16(21(27)24-9-4-3-5-10-24)12-18(22)20(19)26-14-15-7-6-8-17(23)11-15/h6-8,11-13H,2-5,9-10,14H2,1H3.
What are the key properties of [3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione?
[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione has a molecular weight of 407.94 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione is sourced from PubChem (CID 4042855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).