1-[(5-chloro-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide

C13H10ClFN2OS — CID 107017906

IUPAC1-[(5-chloro-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
SMILESNC(=S)c1cccn(Cc2cc(Cl)ccc2F)c1=O
InChIInChI=1S/C13H10ClFN2OS/c14-9-3-4-11(15)8(6-9)7-17-5-1-2-10(12(16)19)13(17)18/h1-6H,7H2,(H2,16,19)
InChIKeyXOLSSUODDFTLDF-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.32
Rot. Bonds3

About 1-[(5-chloro-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide

1-[(5-chloro-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide (PubChem CID 107017906) has the molecular formula C13H10ClFN2OS and a molecular weight of 296.75 g/mol. Its IUPAC name is 1-[(5-chloro-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide.

Molecular Properties

Compound Name1-[(5-chloro-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
PubChem CID107017906
Molecular FormulaC13H10ClFN2OS
Molecular Weight296.75 g/mol
Exact Mass296.02
IUPAC Name1-[(5-chloro-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
SMILESNC(=S)c1cccn(Cc2cc(Cl)ccc2F)c1=O
InChIInChI=1S/C13H10ClFN2OS/c14-9-3-4-11(15)8(6-9)7-17-5-1-2-10(12(16)19)13(17)18/h1-6H,7H2,(H2,16,19)
InChIKeyXOLSSUODDFTLDF-UHFFFAOYSA-N
XLogP2.32
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(5-chloro-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide 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

1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017850
1-[(2-chloro-5-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017905
1-[(2,6-dichlorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017917
2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115868
1-[(3-bromo-5-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017898
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017879
3-amino-1-[(2,5-dichlorophenyl)methyl]pyridin-2-one
CID 65317704
3-amino-1-[(5-bromo-2-fluorophenyl)methyl]pyridin-2-one
CID 55035567
2-oxo-1-(1,3-thiazol-2-ylmethyl)pyridine-3-carbothioamide
CID 107017936
1-[(2,4-dichlorophenyl)methyl]-N-(2,5-difluorophenyl)-2-oxopyridine-3-carboxamide
CID 7599310
1-[(3-chloro-4-fluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
CID 103038423
1-[(3-methyl-2-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017678

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide?
The IUPAC name of 1-[(5-chloro-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide (CID 107017906) is 1-[(5-chloro-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide.
What is the SMILES notation for 1-[(5-chloro-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide?
The canonical SMILES for 1-[(5-chloro-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide is NC(=S)c1cccn(Cc2cc(Cl)ccc2F)c1=O.
What is the InChIKey of 1-[(5-chloro-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide?
The InChIKey is XOLSSUODDFTLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2OS/c14-9-3-4-11(15)8(6-9)7-17-5-1-2-10(12(16)19)13(17)18/h1-6H,7H2,(H2,16,19).
What are the key properties of 1-[(5-chloro-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide?
1-[(5-chloro-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide has a molecular weight of 296.75 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide is sourced from PubChem (CID 107017906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).