N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-iodobenzamide

C18H20IN3O3S2 — CID 3252743

IUPACN-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-iodobenzamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2I)cc1
InChIInChI=1S/C18H20IN3O3S2/c1-18(2,3)22-27(24,25)13-10-8-12(9-11-13)20-17(26)21-16(23)14-6-4-5-7-15(14)19/h4-11,22H,1-3H3,(H2,20,21,23,26)
InChIKeyFRUUSHBBBPQMLQ-UHFFFAOYSA-N
MW517.41 g/mol
LogP3.49
Rot. Bonds4

About N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-iodobenzamide

N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-iodobenzamide (PubChem CID 3252743) has the molecular formula C18H20IN3O3S2 and a molecular weight of 517.41 g/mol. Its IUPAC name is N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-iodobenzamide
PubChem CID3252743
Molecular FormulaC18H20IN3O3S2
Molecular Weight517.41 g/mol
Exact Mass517.00
IUPAC NameN-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-iodobenzamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2I)cc1
InChIInChI=1S/C18H20IN3O3S2/c1-18(2,3)22-27(24,25)13-10-8-12(9-11-13)20-17(26)21-16(23)14-6-4-5-7-15(14)19/h4-11,22H,1-3H3,(H2,20,21,23,26)
InChIKeyFRUUSHBBBPQMLQ-UHFFFAOYSA-N
XLogP3.49
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.41
LogP ≤ 53.49
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'}

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Related Compounds

2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5177255
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-phenylbenzamide
CID 3252740
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17133783
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]propanamide
CID 3252934
5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3255395
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953046
N-[4-(tert-butylsulfamoyl)phenyl]-2-fluorobenzamide
CID 1306785
N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide
CID 1048226
2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 141273722
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952231
5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051992
N-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide
CID 17189904

Frequently Asked Questions

What is the IUPAC name of N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-iodobenzamide?
The IUPAC name of N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-iodobenzamide (CID 3252743) is N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-iodobenzamide.
What is the SMILES notation for N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-iodobenzamide?
The canonical SMILES for N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-iodobenzamide is CC(C)(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2I)cc1.
What is the InChIKey of N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-iodobenzamide?
The InChIKey is FRUUSHBBBPQMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20IN3O3S2/c1-18(2,3)22-27(24,25)13-10-8-12(9-11-13)20-17(26)21-16(23)14-6-4-5-7-15(14)19/h4-11,22H,1-3H3,(H2,20,21,23,26).
What are the key properties of N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-iodobenzamide?
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-iodobenzamide has a molecular weight of 517.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-iodobenzamide is sourced from PubChem (CID 3252743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).