5-(2,4-dimethoxyphenyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione

C19H20FN3O3S — CID 9244424

IUPAC5-(2,4-dimethoxyphenyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(-c2nn(CN(C)Cc3ccc(F)cc3)c(=S)o2)c(OC)c1
InChIInChI=1S/C19H20FN3O3S/c1-22(11-13-4-6-14(20)7-5-13)12-23-19(27)26-18(21-23)16-9-8-15(24-2)10-17(16)25-3/h4-10H,11-12H2,1-3H3
InChIKeyUTKFHBQZUMHLOE-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.12
Rot. Bonds7

About 5-(2,4-dimethoxyphenyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione

5-(2,4-dimethoxyphenyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 9244424) has the molecular formula C19H20FN3O3S and a molecular weight of 389.45 g/mol. Its IUPAC name is 5-(2,4-dimethoxyphenyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2,4-dimethoxyphenyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
PubChem CID9244424
Molecular FormulaC19H20FN3O3S
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC Name5-(2,4-dimethoxyphenyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(-c2nn(CN(C)Cc3ccc(F)cc3)c(=S)o2)c(OC)c1
InChIInChI=1S/C19H20FN3O3S/c1-22(11-13-4-6-14(20)7-5-13)12-23-19(27)26-18(21-23)16-9-8-15(24-2)10-17(16)25-3/h4-10H,11-12H2,1-3H3
InChIKeyUTKFHBQZUMHLOE-UHFFFAOYSA-N
XLogP4.12
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-(2,4-dimethoxyphenyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2,4-dimethoxyphenyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione (CID 9244424) is 5-(2,4-dimethoxyphenyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2,4-dimethoxyphenyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2,4-dimethoxyphenyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione is COc1ccc(-c2nn(CN(C)Cc3ccc(F)cc3)c(=S)o2)c(OC)c1.
What is the InChIKey of 5-(2,4-dimethoxyphenyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is UTKFHBQZUMHLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3S/c1-22(11-13-4-6-14(20)7-5-13)12-23-19(27)26-18(21-23)16-9-8-15(24-2)10-17(16)25-3/h4-10H,11-12H2,1-3H3.
What are the key properties of 5-(2,4-dimethoxyphenyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione?
5-(2,4-dimethoxyphenyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 389.45 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethoxyphenyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9244424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).