4-chloro-N-(phenacylcarbamothioyl)benzamide

C16H13ClN2O2S — CID 2294592

IUPAC4-chloro-N-(phenacylcarbamothioyl)benzamide
SMILESO=C(CNC(=S)NC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H13ClN2O2S/c17-13-8-6-12(7-9-13)15(21)19-16(22)18-10-14(20)11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,19,21,22)
InChIKeyLIRJYNWOYWNOPD-UHFFFAOYSA-N
MW332.81 g/mol
LogP2.83
Rot. Bonds4

About 4-chloro-N-(phenacylcarbamothioyl)benzamide

4-chloro-N-(phenacylcarbamothioyl)benzamide (PubChem CID 2294592) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is 4-chloro-N-(phenacylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(phenacylcarbamothioyl)benzamide
PubChem CID2294592
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Name4-chloro-N-(phenacylcarbamothioyl)benzamide
SMILESO=C(CNC(=S)NC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H13ClN2O2S/c17-13-8-6-12(7-9-13)15(21)19-16(22)18-10-14(20)11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,19,21,22)
InChIKeyLIRJYNWOYWNOPD-UHFFFAOYSA-N
XLogP2.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-N-(phenacylcarbamothioyl)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

4-chloro-N-[2-oxo-2-(4-phenylphenyl)ethyl]benzamide
CID 732485
N-(benzylcarbamothioyl)benzamide
CID 700976
4-chloro-N-(methylcarbamothioyl)benzamide
CID 4948495
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
N-(3-hydroxypropylcarbamothioyl)benzamide
CID 4927187
5-chloro-N-phenacylpyridine-2-carboxamide
CID 64991922
N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide
CID 134087190
N-[2-(2-benzoylhydrazinyl)-2-oxoethyl]-4-chlorobenzamide
CID 9414874
4-chloro-N-[2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]benzamide
CID 134039930
N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-chlorobenzamide
CID 10431427
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide
CID 2821754
N-[(carbamothioylamino)carbamothioyl]-4-chlorobenzamide
CID 3545072

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(phenacylcarbamothioyl)benzamide?
The IUPAC name of 4-chloro-N-(phenacylcarbamothioyl)benzamide (CID 2294592) is 4-chloro-N-(phenacylcarbamothioyl)benzamide.
What is the SMILES notation for 4-chloro-N-(phenacylcarbamothioyl)benzamide?
The canonical SMILES for 4-chloro-N-(phenacylcarbamothioyl)benzamide is O=C(CNC(=S)NC(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 4-chloro-N-(phenacylcarbamothioyl)benzamide?
The InChIKey is LIRJYNWOYWNOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c17-13-8-6-12(7-9-13)15(21)19-16(22)18-10-14(20)11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,19,21,22).
What are the key properties of 4-chloro-N-(phenacylcarbamothioyl)benzamide?
4-chloro-N-(phenacylcarbamothioyl)benzamide has a molecular weight of 332.81 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(phenacylcarbamothioyl)benzamide is sourced from PubChem (CID 2294592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).