(3-ethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione

C20H23NO2S — CID 2917851

IUPAC(3-ethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione
SMILESCCOc1cc(C(=S)N2CCCC2)ccc1OCc1ccccc1
InChIInChI=1S/C20H23NO2S/c1-2-22-19-14-17(20(24)21-12-6-7-13-21)10-11-18(19)23-15-16-8-4-3-5-9-16/h3-5,8-11,14H,2,6-7,12-13,15H2,1H3
InChIKeyOTFCWUPHOPBYLR-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.44
Rot. Bonds6

About (3-ethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione

(3-ethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione (PubChem CID 2917851) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is (3-ethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name(3-ethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione
PubChem CID2917851
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name(3-ethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione
SMILESCCOc1cc(C(=S)N2CCCC2)ccc1OCc1ccccc1
InChIInChI=1S/C20H23NO2S/c1-2-22-19-14-17(20(24)21-12-6-7-13-21)10-11-18(19)23-15-16-8-4-3-5-9-16/h3-5,8-11,14H,2,6-7,12-13,15H2,1H3
InChIKeyOTFCWUPHOPBYLR-UHFFFAOYSA-N
XLogP4.44
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.44
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-ethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione?
The IUPAC name of (3-ethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione (CID 2917851) is (3-ethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for (3-ethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione?
The canonical SMILES for (3-ethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione is CCOc1cc(C(=S)N2CCCC2)ccc1OCc1ccccc1.
What is the InChIKey of (3-ethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione?
The InChIKey is OTFCWUPHOPBYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-2-22-19-14-17(20(24)21-12-6-7-13-21)10-11-18(19)23-15-16-8-4-3-5-9-16/h3-5,8-11,14H,2,6-7,12-13,15H2,1H3.
What are the key properties of (3-ethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione?
(3-ethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione has a molecular weight of 341.48 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 2917851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).