1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazepane-2,4-dione

C15H13FN4O2S — CID 166824959

IUPAC1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazepane-2,4-dione
SMILESO=C1CCCN(c2cnc(Sc3cccc(F)c3)nc2)C(=O)N1
InChIInChI=1S/C15H13FN4O2S/c16-10-3-1-4-12(7-10)23-14-17-8-11(9-18-14)20-6-2-5-13(21)19-15(20)22/h1,3-4,7-9H,2,5-6H2,(H,19,21,22)
InChIKeyKACTURCUOMOHQX-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.60
Rot. Bonds3

About 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazepane-2,4-dione

1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazepane-2,4-dione (PubChem CID 166824959) has the molecular formula C15H13FN4O2S and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazepane-2,4-dione.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazepane-2,4-dione
PubChem CID166824959
Molecular FormulaC15H13FN4O2S
Molecular Weight332.36 g/mol
Exact Mass332.07
IUPAC Name1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazepane-2,4-dione
SMILESO=C1CCCN(c2cnc(Sc3cccc(F)c3)nc2)C(=O)N1
InChIInChI=1S/C15H13FN4O2S/c16-10-3-1-4-12(7-10)23-14-17-8-11(9-18-14)20-6-2-5-13(21)19-15(20)22/h1,3-4,7-9H,2,5-6H2,(H,19,21,22)
InChIKeyKACTURCUOMOHQX-UHFFFAOYSA-N
XLogP2.60
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazepane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazepane-2,4-dione?
The IUPAC name of 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazepane-2,4-dione (CID 166824959) is 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazepane-2,4-dione.
What is the SMILES notation for 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazepane-2,4-dione?
The canonical SMILES for 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazepane-2,4-dione is O=C1CCCN(c2cnc(Sc3cccc(F)c3)nc2)C(=O)N1.
What is the InChIKey of 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazepane-2,4-dione?
The InChIKey is KACTURCUOMOHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2S/c16-10-3-1-4-12(7-10)23-14-17-8-11(9-18-14)20-6-2-5-13(21)19-15(20)22/h1,3-4,7-9H,2,5-6H2,(H,19,21,22).
What are the key properties of 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazepane-2,4-dione?
1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazepane-2,4-dione has a molecular weight of 332.36 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)sulfanylpyrimidin-5-yl]-1,3-diazepane-2,4-dione is sourced from PubChem (CID 166824959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).