(2S)-2-[5-[(4-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]propanethioamide

C18H15FN2O3S — CID 10309055

IUPAC(2S)-2-[5-[(4-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]propanethioamide
SMILESC[C@@H](C(N)=S)N1C(=O)c2ccc(OCc3ccc(F)cc3)cc2C1=O
InChIInChI=1S/C18H15FN2O3S/c1-10(16(20)25)21-17(22)14-7-6-13(8-15(14)18(21)23)24-9-11-2-4-12(19)5-3-11/h2-8,10H,9H2,1H3,(H2,20,25)/t10-/m0/s1
InChIKeyIKXUEZHCOXERHX-JTQLQIEISA-N
MW358.39 g/mol
LogP2.68
Rot. Bonds5

About (2S)-2-[5-[(4-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]propanethioamide

(2S)-2-[5-[(4-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]propanethioamide (PubChem CID 10309055) has the molecular formula C18H15FN2O3S and a molecular weight of 358.39 g/mol. Its IUPAC name is (2S)-2-[5-[(4-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]propanethioamide.

Molecular Properties

Compound Name(2S)-2-[5-[(4-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]propanethioamide
PubChem CID10309055
Molecular FormulaC18H15FN2O3S
Molecular Weight358.39 g/mol
Exact Mass358.08
IUPAC Name(2S)-2-[5-[(4-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]propanethioamide
SMILESC[C@@H](C(N)=S)N1C(=O)c2ccc(OCc3ccc(F)cc3)cc2C1=O
InChIInChI=1S/C18H15FN2O3S/c1-10(16(20)25)21-17(22)14-7-6-13(8-15(14)18(21)23)24-9-11-2-4-12(19)5-3-11/h2-8,10H,9H2,1H3,(H2,20,25)/t10-/m0/s1
InChIKeyIKXUEZHCOXERHX-JTQLQIEISA-N
XLogP2.68
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[(4-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]propanethioamide?
The IUPAC name of (2S)-2-[5-[(4-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]propanethioamide (CID 10309055) is (2S)-2-[5-[(4-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]propanethioamide.
What is the SMILES notation for (2S)-2-[5-[(4-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]propanethioamide?
The canonical SMILES for (2S)-2-[5-[(4-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]propanethioamide is C[C@@H](C(N)=S)N1C(=O)c2ccc(OCc3ccc(F)cc3)cc2C1=O.
What is the InChIKey of (2S)-2-[5-[(4-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]propanethioamide?
The InChIKey is IKXUEZHCOXERHX-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15FN2O3S/c1-10(16(20)25)21-17(22)14-7-6-13(8-15(14)18(21)23)24-9-11-2-4-12(19)5-3-11/h2-8,10H,9H2,1H3,(H2,20,25)/t10-/m0/s1.
What are the key properties of (2S)-2-[5-[(4-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]propanethioamide?
(2S)-2-[5-[(4-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]propanethioamide has a molecular weight of 358.39 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[(4-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]propanethioamide is sourced from PubChem (CID 10309055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).