3-chloro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide

C23H20ClN3O2S — CID 17223177

IUPAC3-chloro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESO=C(CCc1ccccc1)Nc1cccc(NC(=S)NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C23H20ClN3O2S/c24-18-9-4-8-17(14-18)22(29)27-23(30)26-20-11-5-10-19(15-20)25-21(28)13-12-16-6-2-1-3-7-16/h1-11,14-15H,12-13H2,(H,25,28)(H2,26,27,29,30)
InChIKeyPLWQAUNONSBXGO-UHFFFAOYSA-N
MW437.95 g/mol
LogP5.04
Rot. Bonds6

About 3-chloro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide

3-chloro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 17223177) has the molecular formula C23H20ClN3O2S and a molecular weight of 437.95 g/mol. Its IUPAC name is 3-chloro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID17223177
Molecular FormulaC23H20ClN3O2S
Molecular Weight437.95 g/mol
Exact Mass437.10
IUPAC Name3-chloro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESO=C(CCc1ccccc1)Nc1cccc(NC(=S)NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C23H20ClN3O2S/c24-18-9-4-8-17(14-18)22(29)27-23(30)26-20-11-5-10-19(15-20)25-21(28)13-12-16-6-2-1-3-7-16/h1-11,14-15H,12-13H2,(H,25,28)(H2,26,27,29,30)
InChIKeyPLWQAUNONSBXGO-UHFFFAOYSA-N
XLogP5.04
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[[3-(3-phenylpropanoylamino)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

Related Compounds

3-phenyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17223129
3-nitro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17223130
N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134563
1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 9480196
3-(3-chlorophenyl)-N-phenylpropanamide
CID 1407295
3-chloro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471438
N-[(3-chlorophenyl)carbamothioyl]-2-phenylacetamide
CID 916501
3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17204735
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
4-(2-ethoxyethoxy)-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17223231
4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233692
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 26161971

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide (CID 17223177) is 3-chloro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide is O=C(CCc1ccccc1)Nc1cccc(NC(=S)NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is PLWQAUNONSBXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2S/c24-18-9-4-8-17(14-18)22(29)27-23(30)26-20-11-5-10-19(15-20)25-21(28)13-12-16-6-2-1-3-7-16/h1-11,14-15H,12-13H2,(H,25,28)(H2,26,27,29,30).
What are the key properties of 3-chloro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
3-chloro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 437.95 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17223177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).