3-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]benzamide

C18H20BrN3O3S2 — CID 54791626

IUPAC3-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H20BrN3O3S2/c1-3-22(4-2)27(24,25)16-10-8-15(9-11-16)20-18(26)21-17(23)13-6-5-7-14(19)12-13/h5-12H,3-4H2,1-2H3,(H2,20,21,23,26)
InChIKeyFJMCDIBWTCRNJC-UHFFFAOYSA-N
MW470.41 g/mol
LogP3.61
Rot. Bonds6

About 3-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]benzamide

3-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 54791626) has the molecular formula C18H20BrN3O3S2 and a molecular weight of 470.41 g/mol. Its IUPAC name is 3-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID54791626
Molecular FormulaC18H20BrN3O3S2
Molecular Weight470.41 g/mol
Exact Mass469.01
IUPAC Name3-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H20BrN3O3S2/c1-3-22(4-2)27(24,25)16-10-8-15(9-11-16)20-18(26)21-17(23)13-6-5-7-14(19)12-13/h5-12H,3-4H2,1-2H3,(H2,20,21,23,26)
InChIKeyFJMCDIBWTCRNJC-UHFFFAOYSA-N
XLogP3.61
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5178536
3-bromo-N-[4-(dibutylsulfamoyl)phenyl]benzamide
CID 4121831
5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051979
N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952219
3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791512
3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54791735
N-[4-(diethylsulfamoyl)phenyl]-3-fluorobenzamide
CID 3643564
3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791485
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140621
N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 730591
3-bromo-N-[4-(diethylsulfamoyl)phenyl]-4-methoxybenzamide
CID 1011816
2-(4-bromophenoxy)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 3346128

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 54791626) is 3-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]benzamide is CCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is FJMCDIBWTCRNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3S2/c1-3-22(4-2)27(24,25)16-10-8-15(9-11-16)20-18(26)21-17(23)13-6-5-7-14(19)12-13/h5-12H,3-4H2,1-2H3,(H2,20,21,23,26).
What are the key properties of 3-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]benzamide?
3-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 470.41 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 54791626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).