N-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide

C22H19IN2O3S — CID 4954562

IUPACN-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(I)cc1)c1ccccc1OCCOc1ccccc1
InChIInChI=1S/C22H19IN2O3S/c23-16-10-12-17(13-11-16)24-22(29)25-21(26)19-8-4-5-9-20(19)28-15-14-27-18-6-2-1-3-7-18/h1-13H,14-15H2,(H2,24,25,26,29)
InChIKeyIEOYLUIMDSAYTE-UHFFFAOYSA-N
MW518.38 g/mol
LogP4.88
Rot. Bonds7

About N-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide

N-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide (PubChem CID 4954562) has the molecular formula C22H19IN2O3S and a molecular weight of 518.38 g/mol. Its IUPAC name is N-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
PubChem CID4954562
Molecular FormulaC22H19IN2O3S
Molecular Weight518.38 g/mol
Exact Mass518.02
IUPAC NameN-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(I)cc1)c1ccccc1OCCOc1ccccc1
InChIInChI=1S/C22H19IN2O3S/c23-16-10-12-17(13-11-16)24-22(29)25-21(26)19-8-4-5-9-20(19)28-15-14-27-18-6-2-1-3-7-18/h1-13H,14-15H2,(H2,24,25,26,29)
InChIKeyIEOYLUIMDSAYTE-UHFFFAOYSA-N
XLogP4.88
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.38
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-acetamidophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954528
N-[(4-iodophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952972
2-ethoxy-N-[(4-iodophenyl)carbamothioyl]benzamide
CID 4926674
2-(2-ethoxyethoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123092
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954628
N-[(3-ethoxyphenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17098406
N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17189376
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17199366
N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628562
N-[(4-chlorophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355885

Frequently Asked Questions

What is the IUPAC name of N-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide (CID 4954562) is N-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide is O=C(NC(=S)Nc1ccc(I)cc1)c1ccccc1OCCOc1ccccc1.
What is the InChIKey of N-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
The InChIKey is IEOYLUIMDSAYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IN2O3S/c23-16-10-12-17(13-11-16)24-22(29)25-21(26)19-8-4-5-9-20(19)28-15-14-27-18-6-2-1-3-7-18/h1-13H,14-15H2,(H2,24,25,26,29).
What are the key properties of N-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
N-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide has a molecular weight of 518.38 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4954562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).