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

C14H13FN2OS — CID 107115868

IUPAC2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
SMILESCc1cccn(Cc2cccc(C(N)=S)c2F)c1=O
InChIInChI=1S/C14H13FN2OS/c1-9-4-3-7-17(14(9)18)8-10-5-2-6-11(12(10)15)13(16)19/h2-7H,8H2,1H3,(H2,16,19)
InChIKeyNGLJYBAOQPOOPF-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.98
Rot. Bonds3

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

2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide (PubChem CID 107115868) has the molecular formula C14H13FN2OS and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
PubChem CID107115868
Molecular FormulaC14H13FN2OS
Molecular Weight276.34 g/mol
Exact Mass276.07
IUPAC Name2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
SMILESCc1cccn(Cc2cccc(C(N)=S)c2F)c1=O
InChIInChI=1S/C14H13FN2OS/c1-9-4-3-7-17(14(9)18)8-10-5-2-6-11(12(10)15)13(16)19/h2-7H,8H2,1H3,(H2,16,19)
InChIKeyNGLJYBAOQPOOPF-UHFFFAOYSA-N
XLogP1.98
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.98
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

2-fluoro-3-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115791
2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115859
1-[(5-chloro-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017906
1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017850
2-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide
CID 107115809
3-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115822
1-[(3-methyl-2-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017678
3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115292
1-[(2-chloro-5-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017905
3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115896
3-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115776
3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115575

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide (CID 107115868) is 2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide is Cc1cccn(Cc2cccc(C(N)=S)c2F)c1=O.
What is the InChIKey of 2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide?
The InChIKey is NGLJYBAOQPOOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2OS/c1-9-4-3-7-17(14(9)18)8-10-5-2-6-11(12(10)15)13(16)19/h2-7H,8H2,1H3,(H2,16,19).
What are the key properties of 2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide?
2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide has a molecular weight of 276.34 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide is sourced from PubChem (CID 107115868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).