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

C20H21ClFNOS — CID 4640773

IUPAC[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
SMILESCC1CCN(C(=S)c2ccc(OCc3ccc(F)cc3)c(Cl)c2)CC1
InChIInChI=1S/C20H21ClFNOS/c1-14-8-10-23(11-9-14)20(25)16-4-7-19(18(21)12-16)24-13-15-2-5-17(22)6-3-15/h2-7,12,14H,8-11,13H2,1H3
InChIKeyZQASFDZOFAOREO-UHFFFAOYSA-N
MW377.91 g/mol
LogP5.47
Rot. Bonds4

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

[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione (PubChem CID 4640773) has the molecular formula C20H21ClFNOS and a molecular weight of 377.91 g/mol. Its IUPAC name is [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione.

Molecular Properties

Compound Name[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
PubChem CID4640773
Molecular FormulaC20H21ClFNOS
Molecular Weight377.91 g/mol
Exact Mass377.10
IUPAC Name[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
SMILESCC1CCN(C(=S)c2ccc(OCc3ccc(F)cc3)c(Cl)c2)CC1
InChIInChI=1S/C20H21ClFNOS/c1-14-8-10-23(11-9-14)20(25)16-4-7-19(18(21)12-16)24-13-15-2-5-17(22)6-3-15/h2-7,12,14H,8-11,13H2,1H3
InChIKeyZQASFDZOFAOREO-UHFFFAOYSA-N
XLogP5.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.91
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-methoxyphenyl)-(4-methylpiperidin-1-yl)methanethione
CID 3577905
[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 3957639
[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 4664804
3-chloro-4-[(4-fluorophenyl)methoxy]benzamide
CID 91681954
[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 3621364
[4-[(2-bromophenoxy)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 3448766
(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione
CID 137059437
[4-[(2,4-dichlorophenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 2942148
N-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-methylpiperidine-1-carboxamide
CID 112976964
CID 88897804
CID 88897804
4-[(2-chloro-4-fluorophenoxy)methyl]benzamide
CID 27313029
[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]borane
CID 91869279

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione?
The IUPAC name of [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione (CID 4640773) is [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione.
What is the SMILES notation for [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione?
The canonical SMILES for [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione is CC1CCN(C(=S)c2ccc(OCc3ccc(F)cc3)c(Cl)c2)CC1.
What is the InChIKey of [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione?
The InChIKey is ZQASFDZOFAOREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNOS/c1-14-8-10-23(11-9-14)20(25)16-4-7-19(18(21)12-16)24-13-15-2-5-17(22)6-3-15/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione?
[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione has a molecular weight of 377.91 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione is sourced from PubChem (CID 4640773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).