5-bromo-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide

C23H24BrN3O5S2 — CID 17171120

IUPAC5-bromo-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C23H24BrN3O5S2/c1-15(2)14-32-21-10-5-16(24)12-20(21)22(28)27-23(33)26-17-6-8-19(9-7-17)34(29,30)25-13-18-4-3-11-31-18/h3-12,15,25H,13-14H2,1-2H3,(H2,26,27,28,33)
InChIKeyWTAFOCHJENVYRY-UHFFFAOYSA-N
MW566.50 g/mol
LogP4.68
Rot. Bonds9

About 5-bromo-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide

5-bromo-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide (PubChem CID 17171120) has the molecular formula C23H24BrN3O5S2 and a molecular weight of 566.50 g/mol. Its IUPAC name is 5-bromo-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
PubChem CID17171120
Molecular FormulaC23H24BrN3O5S2
Molecular Weight566.50 g/mol
Exact Mass565.03
IUPAC Name5-bromo-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C23H24BrN3O5S2/c1-15(2)14-32-21-10-5-16(24)12-20(21)22(28)27-23(33)26-17-6-8-19(9-7-17)34(29,30)25-13-18-4-3-11-31-18/h3-12,15,25H,13-14H2,1-2H3,(H2,26,27,28,33)
InChIKeyWTAFOCHJENVYRY-UHFFFAOYSA-N
XLogP4.68
TPSA109.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.50
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-ethoxy-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17171112
5-bromo-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-hexoxybenzamide
CID 17170978
5-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 43887005
5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051179
5-bromo-N-[(4-fluorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051101
N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 17171037
5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17350957
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17351042
5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051104
5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17202795
3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 43887006
5-bromo-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17160368

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The IUPAC name of 5-bromo-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide (CID 17171120) is 5-bromo-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide is CC(C)COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1.
What is the InChIKey of 5-bromo-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The InChIKey is WTAFOCHJENVYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O5S2/c1-15(2)14-32-21-10-5-16(24)12-20(21)22(28)27-23(33)26-17-6-8-19(9-7-17)34(29,30)25-13-18-4-3-11-31-18/h3-12,15,25H,13-14H2,1-2H3,(H2,26,27,28,33).
What are the key properties of 5-bromo-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
5-bromo-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide has a molecular weight of 566.50 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17171120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).