[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione

C20H23NO2S — CID 2210788

IUPAC[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione
SMILESCOc1cc(C(=S)N2CCCC2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C20H23NO2S/c1-15-5-7-16(8-6-15)14-23-18-10-9-17(13-19(18)22-2)20(24)21-11-3-4-12-21/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyAXQZTRFJDKEJEE-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.35
Rot. Bonds5

About [3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione

[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione (PubChem CID 2210788) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is [3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione
PubChem CID2210788
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione
SMILESCOc1cc(C(=S)N2CCCC2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C20H23NO2S/c1-15-5-7-16(8-6-15)14-23-18-10-9-17(13-19(18)22-2)20(24)21-11-3-4-12-21/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyAXQZTRFJDKEJEE-UHFFFAOYSA-N
XLogP4.35
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.35
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-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione?
The IUPAC name of [3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione (CID 2210788) is [3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for [3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione?
The canonical SMILES for [3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione is COc1cc(C(=S)N2CCCC2)ccc1OCc1ccc(C)cc1.
What is the InChIKey of [3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione?
The InChIKey is AXQZTRFJDKEJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-15-5-7-16(8-6-15)14-23-18-10-9-17(13-19(18)22-2)20(24)21-11-3-4-12-21/h5-10,13H,3-4,11-12,14H2,1-2H3.
What are the key properties of [3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione?
[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione has a molecular weight of 341.48 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 2210788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).