2-fluoro-N-(pyrrolidine-1-carbothioyl)benzamide

C12H13FN2OS — CID 2422652

IUPAC2-fluoro-N-(pyrrolidine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCCC1)c1ccccc1F
InChIInChI=1S/C12H13FN2OS/c13-10-6-2-1-5-9(10)11(16)14-12(17)15-7-3-4-8-15/h1-2,5-6H,3-4,7-8H2,(H,14,16,17)
InChIKeyCWVLZELYPCUJSE-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.94
Rot. Bonds1

About 2-fluoro-N-(pyrrolidine-1-carbothioyl)benzamide

2-fluoro-N-(pyrrolidine-1-carbothioyl)benzamide (PubChem CID 2422652) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-fluoro-N-(pyrrolidine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-(pyrrolidine-1-carbothioyl)benzamide
PubChem CID2422652
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name2-fluoro-N-(pyrrolidine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCCC1)c1ccccc1F
InChIInChI=1S/C12H13FN2OS/c13-10-6-2-1-5-9(10)11(16)14-12(17)15-7-3-4-8-15/h1-2,5-6H,3-4,7-8H2,(H,14,16,17)
InChIKeyCWVLZELYPCUJSE-UHFFFAOYSA-N
XLogP1.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-(pyrrolidine-1-carbothioyl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(pyrrolidine-1-carbothioyl)benzamide?
The IUPAC name of 2-fluoro-N-(pyrrolidine-1-carbothioyl)benzamide (CID 2422652) is 2-fluoro-N-(pyrrolidine-1-carbothioyl)benzamide.
What is the SMILES notation for 2-fluoro-N-(pyrrolidine-1-carbothioyl)benzamide?
The canonical SMILES for 2-fluoro-N-(pyrrolidine-1-carbothioyl)benzamide is O=C(NC(=S)N1CCCC1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-(pyrrolidine-1-carbothioyl)benzamide?
The InChIKey is CWVLZELYPCUJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c13-10-6-2-1-5-9(10)11(16)14-12(17)15-7-3-4-8-15/h1-2,5-6H,3-4,7-8H2,(H,14,16,17).
What are the key properties of 2-fluoro-N-(pyrrolidine-1-carbothioyl)benzamide?
2-fluoro-N-(pyrrolidine-1-carbothioyl)benzamide has a molecular weight of 252.31 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(pyrrolidine-1-carbothioyl)benzamide is sourced from PubChem (CID 2422652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).