N-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide

C16H14IN3O2S — CID 17189904

IUPACN-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide
SMILESCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2I)c1
InChIInChI=1S/C16H14IN3O2S/c1-10(21)18-11-5-4-6-12(9-11)19-16(23)20-15(22)13-7-2-3-8-14(13)17/h2-9H,1H3,(H,18,21)(H2,19,20,22,23)
InChIKeyWLQUYPYJQJRDGC-UHFFFAOYSA-N
MW439.28 g/mol
LogP3.38
Rot. Bonds3

About N-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide

N-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide (PubChem CID 17189904) has the molecular formula C16H14IN3O2S and a molecular weight of 439.28 g/mol. Its IUPAC name is N-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide
PubChem CID17189904
Molecular FormulaC16H14IN3O2S
Molecular Weight439.28 g/mol
Exact Mass438.99
IUPAC NameN-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide
SMILESCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2I)c1
InChIInChI=1S/C16H14IN3O2S/c1-10(21)18-11-5-4-6-12(9-11)19-16(23)20-15(22)13-7-2-3-8-14(13)17/h2-9H,1H3,(H,18,21)(H2,19,20,22,23)
InChIKeyWLQUYPYJQJRDGC-UHFFFAOYSA-N
XLogP3.38
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.28
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide
CID 3395761
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide
CID 17232445
N-[(3-carbamoylphenyl)carbamothioyl]-2-iodobenzamide
CID 26160896
N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide
CID 1048226
2-iodo-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43877970
N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide
CID 17199167
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide
CID 2980635
methyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate
CID 1048295
2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5177255
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-iodobenzamide
CID 4072884
2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1227605
N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide
CID 17197075

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide?
The IUPAC name of N-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide (CID 17189904) is N-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide.
What is the SMILES notation for N-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide?
The canonical SMILES for N-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide is CC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2I)c1.
What is the InChIKey of N-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide?
The InChIKey is WLQUYPYJQJRDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14IN3O2S/c1-10(21)18-11-5-4-6-12(9-11)19-16(23)20-15(22)13-7-2-3-8-14(13)17/h2-9H,1H3,(H,18,21)(H2,19,20,22,23).
What are the key properties of N-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide?
N-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide has a molecular weight of 439.28 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide is sourced from PubChem (CID 17189904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).