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

C15H12IN3O2S — CID 26160896

IUPACN-[(3-carbamoylphenyl)carbamothioyl]-2-iodobenzamide
SMILESNC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2I)c1
InChIInChI=1S/C15H12IN3O2S/c16-12-7-2-1-6-11(12)14(21)19-15(22)18-10-5-3-4-9(8-10)13(17)20/h1-8H,(H2,17,20)(H2,18,19,21,22)
InChIKeyZKTPZCYRIJBKIB-UHFFFAOYSA-N
MW425.25 g/mol
LogP2.52
Rot. Bonds3

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

N-[(3-carbamoylphenyl)carbamothioyl]-2-iodobenzamide (PubChem CID 26160896) has the molecular formula C15H12IN3O2S and a molecular weight of 425.25 g/mol. Its IUPAC name is N-[(3-carbamoylphenyl)carbamothioyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[(3-carbamoylphenyl)carbamothioyl]-2-iodobenzamide
PubChem CID26160896
Molecular FormulaC15H12IN3O2S
Molecular Weight425.25 g/mol
Exact Mass424.97
IUPAC NameN-[(3-carbamoylphenyl)carbamothioyl]-2-iodobenzamide
SMILESNC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2I)c1
InChIInChI=1S/C15H12IN3O2S/c16-12-7-2-1-6-11(12)14(21)19-15(22)18-10-5-3-4-9(8-10)13(17)20/h1-8H,(H2,17,20)(H2,18,19,21,22)
InChIKeyZKTPZCYRIJBKIB-UHFFFAOYSA-N
XLogP2.52
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.25
LogP ≤ 52.52
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-acetamidophenyl)carbamothioyl]-2-iodobenzamide
CID 17189904
2-iodo-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43877970
N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide
CID 17199167
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide
CID 17232445
N-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide
CID 3395761
N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide
CID 1048226
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide
CID 2980635
3-[(2-phenylacetyl)carbamothioylamino]benzamide
CID 26160937
N-[4-[(3-carbamoylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955740
2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5177255
methyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate
CID 1048295
3,5-diiodo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3249226

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamoylphenyl)carbamothioyl]-2-iodobenzamide?
The IUPAC name of N-[(3-carbamoylphenyl)carbamothioyl]-2-iodobenzamide (CID 26160896) is N-[(3-carbamoylphenyl)carbamothioyl]-2-iodobenzamide.
What is the SMILES notation for N-[(3-carbamoylphenyl)carbamothioyl]-2-iodobenzamide?
The canonical SMILES for N-[(3-carbamoylphenyl)carbamothioyl]-2-iodobenzamide is NC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2I)c1.
What is the InChIKey of N-[(3-carbamoylphenyl)carbamothioyl]-2-iodobenzamide?
The InChIKey is ZKTPZCYRIJBKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IN3O2S/c16-12-7-2-1-6-11(12)14(21)19-15(22)18-10-5-3-4-9(8-10)13(17)20/h1-8H,(H2,17,20)(H2,18,19,21,22).
What are the key properties of N-[(3-carbamoylphenyl)carbamothioyl]-2-iodobenzamide?
N-[(3-carbamoylphenyl)carbamothioyl]-2-iodobenzamide has a molecular weight of 425.25 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamoylphenyl)carbamothioyl]-2-iodobenzamide is sourced from PubChem (CID 26160896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).