2,4-dichloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide

C17H15Cl2N3O2S — CID 1341630

IUPAC2,4-dichloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C17H15Cl2N3O2S/c1-2-15(23)20-11-4-3-5-12(9-11)21-17(25)22-16(24)13-7-6-10(18)8-14(13)19/h3-9H,2H2,1H3,(H,20,23)(H2,21,22,24,25)
InChIKeyHRAVSWQPVNYWRL-UHFFFAOYSA-N
MW396.30 g/mol
LogP4.47
Rot. Bonds4

About 2,4-dichloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide

2,4-dichloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 1341630) has the molecular formula C17H15Cl2N3O2S and a molecular weight of 396.30 g/mol. Its IUPAC name is 2,4-dichloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID1341630
Molecular FormulaC17H15Cl2N3O2S
Molecular Weight396.30 g/mol
Exact Mass395.03
IUPAC Name2,4-dichloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C17H15Cl2N3O2S/c1-2-15(23)20-11-4-3-5-12(9-11)21-17(25)22-16(24)13-7-6-10(18)8-14(13)19/h3-9H,2H2,1H3,(H,20,23)(H2,21,22,24,25)
InChIKeyHRAVSWQPVNYWRL-UHFFFAOYSA-N
XLogP4.47
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,4-dichloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]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 2,4-dichloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide (CID 1341630) is 2,4-dichloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide is CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2,4-dichloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is HRAVSWQPVNYWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O2S/c1-2-15(23)20-11-4-3-5-12(9-11)21-17(25)22-16(24)13-7-6-10(18)8-14(13)19/h3-9H,2H2,1H3,(H,20,23)(H2,21,22,24,25).
What are the key properties of 2,4-dichloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
2,4-dichloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 396.30 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1341630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).