5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one

C9H7FN2OS — CID 13365835

IUPAC5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILESO=C1NN=C(c2ccc(F)cc2)CS1
InChIInChI=1S/C9H7FN2OS/c10-7-3-1-6(2-4-7)8-5-14-9(13)12-11-8/h1-4H,5H2,(H,12,13)
InChIKeyDCGSUBMVRQQITK-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.99
Rot. Bonds1

About 5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one

5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one (PubChem CID 13365835) has the molecular formula C9H7FN2OS and a molecular weight of 210.23 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one
PubChem CID13365835
Molecular FormulaC9H7FN2OS
Molecular Weight210.23 g/mol
Exact Mass210.03
IUPAC Name5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILESO=C1NN=C(c2ccc(F)cc2)CS1
InChIInChI=1S/C9H7FN2OS/c10-7-3-1-6(2-4-7)8-5-14-9(13)12-11-8/h1-4H,5H2,(H,12,13)
InChIKeyDCGSUBMVRQQITK-UHFFFAOYSA-N
XLogP1.99
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one?
The IUPAC name of 5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one (CID 13365835) is 5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one?
The canonical SMILES for 5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one is O=C1NN=C(c2ccc(F)cc2)CS1.
What is the InChIKey of 5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one?
The InChIKey is DCGSUBMVRQQITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2OS/c10-7-3-1-6(2-4-7)8-5-14-9(13)12-11-8/h1-4H,5H2,(H,12,13).
What are the key properties of 5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one?
5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one has a molecular weight of 210.23 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 13365835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).