5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]furan-2-carboxamide

C16H18BrN3O4S2 — CID 3255395

IUPAC5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C16H18BrN3O4S2/c1-16(2,3)20-26(22,23)11-6-4-10(5-7-11)18-15(25)19-14(21)12-8-9-13(17)24-12/h4-9,20H,1-3H3,(H2,18,19,21,25)
InChIKeyJBSKEABQGPZWTB-UHFFFAOYSA-N
MW460.38 g/mol
LogP3.25
Rot. Bonds4

About 5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]furan-2-carboxamide

5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 3255395) has the molecular formula C16H18BrN3O4S2 and a molecular weight of 460.38 g/mol. Its IUPAC name is 5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID3255395
Molecular FormulaC16H18BrN3O4S2
Molecular Weight460.38 g/mol
Exact Mass458.99
IUPAC Name5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C16H18BrN3O4S2/c1-16(2,3)20-26(22,23)11-6-4-10(5-7-11)18-15(25)19-14(21)12-8-9-13(17)24-12/h4-9,20H,1-3H3,(H2,18,19,21,25)
InChIKeyJBSKEABQGPZWTB-UHFFFAOYSA-N
XLogP3.25
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17133783
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]propanamide
CID 3252934
5-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 3283056
5-bromo-N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 3280655
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-phenylbenzamide
CID 3252740
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-iodobenzamide
CID 3252743
5-bromo-N-[4-(methylsulfamoyl)phenyl]furan-2-carboxamide
CID 2989629
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952231
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953046
3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17074018
5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051992
4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4936615

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]furan-2-carboxamide (CID 3255395) is 5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]furan-2-carboxamide is CC(C)(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of 5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is JBSKEABQGPZWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O4S2/c1-16(2,3)20-26(22,23)11-6-4-10(5-7-11)18-15(25)19-14(21)12-8-9-13(17)24-12/h4-9,20H,1-3H3,(H2,18,19,21,25).
What are the key properties of 5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]furan-2-carboxamide?
5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 460.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 3255395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).