(E)-3-(2,4-dichlorophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide

C15H11Cl2N3OS — CID 1346193

IUPAC(E)-3-(2,4-dichlorophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccccn1
InChIInChI=1S/C15H11Cl2N3OS/c16-11-6-4-10(12(17)9-11)5-7-14(21)20-15(22)19-13-3-1-2-8-18-13/h1-9H,(H2,18,19,20,21,22)/b7-5+
InChIKeyPCDJYWDCDHAQKE-FNORWQNLSA-N
MW352.25 g/mol
LogP3.91
Rot. Bonds3

About (E)-3-(2,4-dichlorophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide

(E)-3-(2,4-dichlorophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide (PubChem CID 1346193) has the molecular formula C15H11Cl2N3OS and a molecular weight of 352.25 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
PubChem CID1346193
Molecular FormulaC15H11Cl2N3OS
Molecular Weight352.25 g/mol
Exact Mass351.00
IUPAC Name(E)-3-(2,4-dichlorophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccccn1
InChIInChI=1S/C15H11Cl2N3OS/c16-11-6-4-10(12(17)9-11)5-7-14(21)20-15(22)19-13-3-1-2-8-18-13/h1-9H,(H2,18,19,20,21,22)/b7-5+
InChIKeyPCDJYWDCDHAQKE-FNORWQNLSA-N
XLogP3.91
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (E)-3-(2,4-dichlorophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide 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 (E)-3-(2,4-dichlorophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide (CID 1346193) is (E)-3-(2,4-dichlorophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccccn1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide?
The InChIKey is PCDJYWDCDHAQKE-FNORWQNLSA-N. The full InChI is InChI=1S/C15H11Cl2N3OS/c16-11-6-4-10(12(17)9-11)5-7-14(21)20-15(22)19-13-3-1-2-8-18-13/h1-9H,(H2,18,19,20,21,22)/b7-5+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide?
(E)-3-(2,4-dichlorophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide has a molecular weight of 352.25 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 1346193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).