2-(4-carbamothioylphenyl)-N-pyridazin-3-ylacetamide

C13H12N4OS — CID 116787129

IUPAC2-(4-carbamothioylphenyl)-N-pyridazin-3-ylacetamide
SMILESNC(=S)c1ccc(CC(=O)Nc2cccnn2)cc1
InChIInChI=1S/C13H12N4OS/c14-13(19)10-5-3-9(4-6-10)8-12(18)16-11-2-1-7-15-17-11/h1-7H,8H2,(H2,14,19)(H,16,17,18)
InChIKeyBSDJCUNLCOHNBM-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.29
Rot. Bonds4

About 2-(4-carbamothioylphenyl)-N-pyridazin-3-ylacetamide

2-(4-carbamothioylphenyl)-N-pyridazin-3-ylacetamide (PubChem CID 116787129) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(4-carbamothioylphenyl)-N-pyridazin-3-ylacetamide.

Molecular Properties

Compound Name2-(4-carbamothioylphenyl)-N-pyridazin-3-ylacetamide
PubChem CID116787129
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name2-(4-carbamothioylphenyl)-N-pyridazin-3-ylacetamide
SMILESNC(=S)c1ccc(CC(=O)Nc2cccnn2)cc1
InChIInChI=1S/C13H12N4OS/c14-13(19)10-5-3-9(4-6-10)8-12(18)16-11-2-1-7-15-17-11/h1-7H,8H2,(H2,14,19)(H,16,17,18)
InChIKeyBSDJCUNLCOHNBM-UHFFFAOYSA-N
XLogP1.29
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-carbamothioylphenyl)-N-pyridazin-3-ylacetamide 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-(4-carbamothioylphenyl)-N-pyridazin-3-ylacetamide?
The IUPAC name of 2-(4-carbamothioylphenyl)-N-pyridazin-3-ylacetamide (CID 116787129) is 2-(4-carbamothioylphenyl)-N-pyridazin-3-ylacetamide.
What is the SMILES notation for 2-(4-carbamothioylphenyl)-N-pyridazin-3-ylacetamide?
The canonical SMILES for 2-(4-carbamothioylphenyl)-N-pyridazin-3-ylacetamide is NC(=S)c1ccc(CC(=O)Nc2cccnn2)cc1.
What is the InChIKey of 2-(4-carbamothioylphenyl)-N-pyridazin-3-ylacetamide?
The InChIKey is BSDJCUNLCOHNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c14-13(19)10-5-3-9(4-6-10)8-12(18)16-11-2-1-7-15-17-11/h1-7H,8H2,(H2,14,19)(H,16,17,18).
What are the key properties of 2-(4-carbamothioylphenyl)-N-pyridazin-3-ylacetamide?
2-(4-carbamothioylphenyl)-N-pyridazin-3-ylacetamide has a molecular weight of 272.33 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioylphenyl)-N-pyridazin-3-ylacetamide is sourced from PubChem (CID 116787129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).