2-fluoro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide

C14H12FN3OS — CID 801772

IUPAC2-fluoro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NCc1cccnc1)c1ccccc1F
InChIInChI=1S/C14H12FN3OS/c15-12-6-2-1-5-11(12)13(19)18-14(20)17-9-10-4-3-7-16-8-10/h1-8H,9H2,(H2,17,18,19,20)
InChIKeyJYQWJRUHKVSFME-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.03
Rot. Bonds3

About 2-fluoro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide

2-fluoro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide (PubChem CID 801772) has the molecular formula C14H12FN3OS and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-fluoro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
PubChem CID801772
Molecular FormulaC14H12FN3OS
Molecular Weight289.34 g/mol
Exact Mass289.07
IUPAC Name2-fluoro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NCc1cccnc1)c1ccccc1F
InChIInChI=1S/C14H12FN3OS/c15-12-6-2-1-5-11(12)13(19)18-14(20)17-9-10-4-3-7-16-8-10/h1-8H,9H2,(H2,17,18,19,20)
InChIKeyJYQWJRUHKVSFME-UHFFFAOYSA-N
XLogP2.03
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
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-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
The IUPAC name of 2-fluoro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide (CID 801772) is 2-fluoro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide.
What is the SMILES notation for 2-fluoro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
The canonical SMILES for 2-fluoro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide is O=C(NC(=S)NCc1cccnc1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
The InChIKey is JYQWJRUHKVSFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS/c15-12-6-2-1-5-11(12)13(19)18-14(20)17-9-10-4-3-7-16-8-10/h1-8H,9H2,(H2,17,18,19,20).
What are the key properties of 2-fluoro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
2-fluoro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide has a molecular weight of 289.34 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(pyridin-3-ylmethylcarbamothioyl)benzamide is sourced from PubChem (CID 801772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).