2-fluoro-5-[(3-oxomorpholin-4-yl)methyl]benzenecarbothioamide

C12H13FN2O2S — CID 107879708

IUPAC2-fluoro-5-[(3-oxomorpholin-4-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cc(CN2CCOCC2=O)ccc1F
InChIInChI=1S/C12H13FN2O2S/c13-10-2-1-8(5-9(10)12(14)18)6-15-3-4-17-7-11(15)16/h1-2,5H,3-4,6-7H2,(H2,14,18)
InChIKeyXGYWPXRDVUKFRP-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.82
Rot. Bonds3

About 2-fluoro-5-[(3-oxomorpholin-4-yl)methyl]benzenecarbothioamide

2-fluoro-5-[(3-oxomorpholin-4-yl)methyl]benzenecarbothioamide (PubChem CID 107879708) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-fluoro-5-[(3-oxomorpholin-4-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[(3-oxomorpholin-4-yl)methyl]benzenecarbothioamide
PubChem CID107879708
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name2-fluoro-5-[(3-oxomorpholin-4-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cc(CN2CCOCC2=O)ccc1F
InChIInChI=1S/C12H13FN2O2S/c13-10-2-1-8(5-9(10)12(14)18)6-15-3-4-17-7-11(15)16/h1-2,5H,3-4,6-7H2,(H2,14,18)
InChIKeyXGYWPXRDVUKFRP-UHFFFAOYSA-N
XLogP0.82
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-fluoro-5-[(3-oxomorpholin-4-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[(3-oxomorpholin-4-yl)methyl]benzenecarbothioamide (CID 107879708) is 2-fluoro-5-[(3-oxomorpholin-4-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[(3-oxomorpholin-4-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[(3-oxomorpholin-4-yl)methyl]benzenecarbothioamide is NC(=S)c1cc(CN2CCOCC2=O)ccc1F.
What is the InChIKey of 2-fluoro-5-[(3-oxomorpholin-4-yl)methyl]benzenecarbothioamide?
The InChIKey is XGYWPXRDVUKFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c13-10-2-1-8(5-9(10)12(14)18)6-15-3-4-17-7-11(15)16/h1-2,5H,3-4,6-7H2,(H2,14,18).
What are the key properties of 2-fluoro-5-[(3-oxomorpholin-4-yl)methyl]benzenecarbothioamide?
2-fluoro-5-[(3-oxomorpholin-4-yl)methyl]benzenecarbothioamide has a molecular weight of 268.31 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(3-oxomorpholin-4-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 107879708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).