4-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide

C15H15N3O2S — CID 835145

IUPAC4-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1
InChIInChI=1S/C15H15N3O2S/c1-2-20-13-7-5-11(6-8-13)14(19)18-15(21)17-12-4-3-9-16-10-12/h3-10H,2H2,1H3,(H2,17,18,19,21)
InChIKeyMVTODTKEHVENBE-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.61
Rot. Bonds4

About 4-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide

4-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide (PubChem CID 835145) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide
PubChem CID835145
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name4-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1
InChIInChI=1S/C15H15N3O2S/c1-2-20-13-7-5-11(6-8-13)14(19)18-15(21)17-12-4-3-9-16-10-12/h3-10H,2H2,1H3,(H2,17,18,19,21)
InChIKeyMVTODTKEHVENBE-UHFFFAOYSA-N
XLogP2.61
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-ethoxy-N-(pyridin-3-ylcarbamothioyl)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-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide?
The IUPAC name of 4-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide (CID 835145) is 4-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide.
What is the SMILES notation for 4-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide?
The canonical SMILES for 4-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide is CCOc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1.
What is the InChIKey of 4-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide?
The InChIKey is MVTODTKEHVENBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-2-20-13-7-5-11(6-8-13)14(19)18-15(21)17-12-4-3-9-16-10-12/h3-10H,2H2,1H3,(H2,17,18,19,21).
What are the key properties of 4-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide?
4-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide has a molecular weight of 301.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide is sourced from PubChem (CID 835145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).