2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide

C13H11FN2OS — CID 107115859

IUPAC2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(Cn2ccc(=O)cc2)c1F
InChIInChI=1S/C13H11FN2OS/c14-12-9(2-1-3-11(12)13(15)18)8-16-6-4-10(17)5-7-16/h1-7H,8H2,(H2,15,18)
InChIKeyAWTXZMWVWLXQPI-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.67
Rot. Bonds3

About 2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide

2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide (PubChem CID 107115859) has the molecular formula C13H11FN2OS and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
PubChem CID107115859
Molecular FormulaC13H11FN2OS
Molecular Weight262.31 g/mol
Exact Mass262.06
IUPAC Name2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(Cn2ccc(=O)cc2)c1F
InChIInChI=1S/C13H11FN2OS/c14-12-9(2-1-3-11(12)13(15)18)8-16-6-4-10(17)5-7-16/h1-7H,8H2,(H2,15,18)
InChIKeyAWTXZMWVWLXQPI-UHFFFAOYSA-N
XLogP1.67
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 64764879
2-fluoro-3-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115791
3-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115822
2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115868
3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115292
3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115896
3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115575
3-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115776
3-methyl-4-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 114482094
2-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide
CID 107115809
2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide
CID 62880001
2-fluoro-3-[(2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]benzenecarbothioamide
CID 107115897

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide (CID 107115859) is 2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide is NC(=S)c1cccc(Cn2ccc(=O)cc2)c1F.
What is the InChIKey of 2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide?
The InChIKey is AWTXZMWVWLXQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2OS/c14-12-9(2-1-3-11(12)13(15)18)8-16-6-4-10(17)5-7-16/h1-7H,8H2,(H2,15,18).
What are the key properties of 2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide?
2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide has a molecular weight of 262.31 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide is sourced from PubChem (CID 107115859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).