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

C13H11FN2OS — CID 107115791

IUPAC2-fluoro-3-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(Cn2ccccc2=O)c1F
InChIInChI=1S/C13H11FN2OS/c14-12-9(4-3-5-10(12)13(15)18)8-16-7-2-1-6-11(16)17/h1-7H,8H2,(H2,15,18)
InChIKeyMLGFTHFFSYZPIT-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.67
Rot. Bonds3

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

2-fluoro-3-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide (PubChem CID 107115791) has the molecular formula C13H11FN2OS and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-fluoro-3-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-3-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
PubChem CID107115791
Molecular FormulaC13H11FN2OS
Molecular Weight262.31 g/mol
Exact Mass262.06
IUPAC Name2-fluoro-3-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(Cn2ccccc2=O)c1F
InChIInChI=1S/C13H11FN2OS/c14-12-9(4-3-5-10(12)13(15)18)8-16-7-2-1-6-11(16)17/h1-7H,8H2,(H2,15,18)
InChIKeyMLGFTHFFSYZPIT-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'}

Analyze 2-fluoro-3-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide with MolForge

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

Launch Full Analysis

Related Compounds

2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115868
4-fluoro-2-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 64765428
2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115859
3-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115822
1-[(2-fluorophenyl)methyl]pyridin-2-one
CID 664770
2-[(2-oxo-1-pyridinyl)methyl]benzoic acid
CID 43470471
3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115292
2-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide
CID 107115809
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-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115896
2-[(2,4-dioxopyrimidin-1-yl)methyl]benzenecarbothioamide
CID 43120914

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-3-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide (CID 107115791) is 2-fluoro-3-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-3-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-3-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide is NC(=S)c1cccc(Cn2ccccc2=O)c1F.
What is the InChIKey of 2-fluoro-3-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide?
The InChIKey is MLGFTHFFSYZPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2OS/c14-12-9(4-3-5-10(12)13(15)18)8-16-7-2-1-6-11(16)17/h1-7H,8H2,(H2,15,18).
What are the key properties of 2-fluoro-3-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide?
2-fluoro-3-[(2-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-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide is sourced from PubChem (CID 107115791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).