3-iodo-4-methoxy-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide

C24H22IN3O3S — CID 43877983

IUPAC3-iodo-4-methoxy-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NC(C)c3ccccc3)c2)cc1I
InChIInChI=1S/C24H22IN3O3S/c1-15(16-7-4-3-5-8-16)26-22(29)17-9-6-10-19(13-17)27-24(32)28-23(30)18-11-12-21(31-2)20(25)14-18/h3-15H,1-2H3,(H,26,29)(H2,27,28,30,32)
InChIKeyUIUQSVQBVQUITG-UHFFFAOYSA-N
MW559.43 g/mol
LogP4.92
Rot. Bonds6

About 3-iodo-4-methoxy-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide

3-iodo-4-methoxy-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 43877983) has the molecular formula C24H22IN3O3S and a molecular weight of 559.43 g/mol. Its IUPAC name is 3-iodo-4-methoxy-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-iodo-4-methoxy-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID43877983
Molecular FormulaC24H22IN3O3S
Molecular Weight559.43 g/mol
Exact Mass559.04
IUPAC Name3-iodo-4-methoxy-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NC(C)c3ccccc3)c2)cc1I
InChIInChI=1S/C24H22IN3O3S/c1-15(16-7-4-3-5-8-16)26-22(29)17-9-6-10-19(13-17)27-24(32)28-23(30)18-11-12-21(31-2)20(25)14-18/h3-15H,1-2H3,(H,26,29)(H2,27,28,30,32)
InChIKeyUIUQSVQBVQUITG-UHFFFAOYSA-N
XLogP4.92
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.43
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-iodo-4-methoxy-N-[[3-(1-phenylethylcarbamoyl)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

2-iodo-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43877970
3,5-dichloro-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43878077
3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
CID 43878011
3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43878045
2-methyl-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43877997
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 1014436
3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26162015
3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 43887994
2-iodo-N-[3-(1-phenylethylcarbamoyl)phenyl]benzamide
CID 43877730
3-iodo-4-methoxy-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 43886905
3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 17199186
ethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 43878014

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methoxy-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-iodo-4-methoxy-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 43877983) is 3-iodo-4-methoxy-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-iodo-4-methoxy-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-iodo-4-methoxy-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NC(C)c3ccccc3)c2)cc1I.
What is the InChIKey of 3-iodo-4-methoxy-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is UIUQSVQBVQUITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22IN3O3S/c1-15(16-7-4-3-5-8-16)26-22(29)17-9-6-10-19(13-17)27-24(32)28-23(30)18-11-12-21(31-2)20(25)14-18/h3-15H,1-2H3,(H,26,29)(H2,27,28,30,32).
What are the key properties of 3-iodo-4-methoxy-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide?
3-iodo-4-methoxy-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 559.43 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methoxy-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 43877983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).