5-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide

C19H20BrN3O3S — CID 17231561

IUPAC5-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C19H20BrN3O3S/c1-4-26-16-10-7-13(20)11-15(16)17(24)22-19(27)21-14-8-5-12(6-9-14)18(25)23(2)3/h5-11H,4H2,1-3H3,(H2,21,22,24,27)
InChIKeyRUXJMJHXSZLFDK-UHFFFAOYSA-N
MW450.36 g/mol
LogP3.68
Rot. Bonds5

About 5-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide

5-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide (PubChem CID 17231561) has the molecular formula C19H20BrN3O3S and a molecular weight of 450.36 g/mol. Its IUPAC name is 5-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
PubChem CID17231561
Molecular FormulaC19H20BrN3O3S
Molecular Weight450.36 g/mol
Exact Mass449.04
IUPAC Name5-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C19H20BrN3O3S/c1-4-26-16-10-7-13(20)11-15(16)17(24)22-19(27)21-14-8-5-12(6-9-14)18(25)23(2)3/h5-11H,4H2,1-3H3,(H2,21,22,24,27)
InChIKeyRUXJMJHXSZLFDK-UHFFFAOYSA-N
XLogP3.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 53.68
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

5-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197158
5-bromo-2-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097836
5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide
CID 17353312
5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17353259
5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351970
5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17353316
ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17051120
5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17232156
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-ethoxybenzamide
CID 17353124
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-2-butoxy-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17205362

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide?
The IUPAC name of 5-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide (CID 17231561) is 5-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide?
The canonical SMILES for 5-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide is CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 5-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide?
The InChIKey is RUXJMJHXSZLFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3S/c1-4-26-16-10-7-13(20)11-15(16)17(24)22-19(27)21-14-8-5-12(6-9-14)18(25)23(2)3/h5-11H,4H2,1-3H3,(H2,21,22,24,27).
What are the key properties of 5-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide?
5-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide has a molecular weight of 450.36 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide is sourced from PubChem (CID 17231561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).