4-chloro-N-(pyrrolidine-1-carbothioyl)benzamide

C12H13ClN2OS — CID 797459

IUPAC4-chloro-N-(pyrrolidine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2OS/c13-10-5-3-9(4-6-10)11(16)14-12(17)15-7-1-2-8-15/h3-6H,1-2,7-8H2,(H,14,16,17)
InChIKeyWEHNRMHVYWGLFV-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.45
Rot. Bonds1

About 4-chloro-N-(pyrrolidine-1-carbothioyl)benzamide

4-chloro-N-(pyrrolidine-1-carbothioyl)benzamide (PubChem CID 797459) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 4-chloro-N-(pyrrolidine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(pyrrolidine-1-carbothioyl)benzamide
PubChem CID797459
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name4-chloro-N-(pyrrolidine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2OS/c13-10-5-3-9(4-6-10)11(16)14-12(17)15-7-1-2-8-15/h3-6H,1-2,7-8H2,(H,14,16,17)
InChIKeyWEHNRMHVYWGLFV-UHFFFAOYSA-N
XLogP2.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-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 4-chloro-N-(pyrrolidine-1-carbothioyl)benzamide?
The IUPAC name of 4-chloro-N-(pyrrolidine-1-carbothioyl)benzamide (CID 797459) is 4-chloro-N-(pyrrolidine-1-carbothioyl)benzamide.
What is the SMILES notation for 4-chloro-N-(pyrrolidine-1-carbothioyl)benzamide?
The canonical SMILES for 4-chloro-N-(pyrrolidine-1-carbothioyl)benzamide is O=C(NC(=S)N1CCCC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(pyrrolidine-1-carbothioyl)benzamide?
The InChIKey is WEHNRMHVYWGLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c13-10-5-3-9(4-6-10)11(16)14-12(17)15-7-1-2-8-15/h3-6H,1-2,7-8H2,(H,14,16,17).
What are the key properties of 4-chloro-N-(pyrrolidine-1-carbothioyl)benzamide?
4-chloro-N-(pyrrolidine-1-carbothioyl)benzamide has a molecular weight of 268.77 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(pyrrolidine-1-carbothioyl)benzamide is sourced from PubChem (CID 797459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).