5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide

C21H26BrN3O4S2 — CID 17051979

IUPAC5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)cc1
InChIInChI=1S/C21H26BrN3O4S2/c1-5-25(6-2)31(27,28)17-10-8-16(9-11-17)23-21(30)24-20(26)18-13-15(22)7-12-19(18)29-14(3)4/h7-14H,5-6H2,1-4H3,(H2,23,24,26,30)
InChIKeyZFAHBPGOLBPXEK-UHFFFAOYSA-N
MW528.49 g/mol
LogP4.39
Rot. Bonds8

About 5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide

5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 17051979) has the molecular formula C21H26BrN3O4S2 and a molecular weight of 528.49 g/mol. Its IUPAC name is 5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID17051979
Molecular FormulaC21H26BrN3O4S2
Molecular Weight528.49 g/mol
Exact Mass527.05
IUPAC Name5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)cc1
InChIInChI=1S/C21H26BrN3O4S2/c1-5-25(6-2)31(27,28)17-10-8-16(9-11-17)23-21(30)24-20(26)18-13-15(22)7-12-19(18)29-14(3)4/h7-14H,5-6H2,1-4H3,(H2,23,24,26,30)
InChIKeyZFAHBPGOLBPXEK-UHFFFAOYSA-N
XLogP4.39
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17094531
5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051992
5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17353259
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051911
5-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052037
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051965
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17251819
N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051915
5-bromo-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051998
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045864
5-bromo-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051892
N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952219

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of 5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide (CID 17051979) is 5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for 5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for 5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide is CCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)cc1.
What is the InChIKey of 5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is ZFAHBPGOLBPXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O4S2/c1-5-25(6-2)31(27,28)17-10-8-16(9-11-17)23-21(30)24-20(26)18-13-15(22)7-12-19(18)29-14(3)4/h7-14H,5-6H2,1-4H3,(H2,23,24,26,30).
What are the key properties of 5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 528.49 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17051979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).