[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-morpholin-4-ylmethanethione

C17H19FN2OS — CID 713481

IUPAC[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-morpholin-4-ylmethanethione
SMILESCc1cc(C(=S)N2CCOCC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C17H19FN2OS/c1-12-11-16(17(22)19-7-9-21-10-8-19)13(2)20(12)15-5-3-14(18)4-6-15/h3-6,11H,7-10H2,1-2H3
InChIKeyZKIBEWYNAKLJLA-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.24
Rot. Bonds2

About [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-morpholin-4-ylmethanethione

[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-morpholin-4-ylmethanethione (PubChem CID 713481) has the molecular formula C17H19FN2OS and a molecular weight of 318.42 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-morpholin-4-ylmethanethione.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-morpholin-4-ylmethanethione
PubChem CID713481
Molecular FormulaC17H19FN2OS
Molecular Weight318.42 g/mol
Exact Mass318.12
IUPAC Name[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-morpholin-4-ylmethanethione
SMILESCc1cc(C(=S)N2CCOCC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C17H19FN2OS/c1-12-11-16(17(22)19-7-9-21-10-8-19)13(2)20(12)15-5-3-14(18)4-6-15/h3-6,11H,7-10H2,1-2H3
InChIKeyZKIBEWYNAKLJLA-UHFFFAOYSA-N
XLogP3.24
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-morpholin-4-ylmethanethione?
The IUPAC name of [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-morpholin-4-ylmethanethione (CID 713481) is [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-morpholin-4-ylmethanethione.
What is the SMILES notation for [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-morpholin-4-ylmethanethione?
The canonical SMILES for [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-morpholin-4-ylmethanethione is Cc1cc(C(=S)N2CCOCC2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-morpholin-4-ylmethanethione?
The InChIKey is ZKIBEWYNAKLJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2OS/c1-12-11-16(17(22)19-7-9-21-10-8-19)13(2)20(12)15-5-3-14(18)4-6-15/h3-6,11H,7-10H2,1-2H3.
What are the key properties of [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-morpholin-4-ylmethanethione?
[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-morpholin-4-ylmethanethione has a molecular weight of 318.42 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-morpholin-4-ylmethanethione is sourced from PubChem (CID 713481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).