5-bromo-2-(3-methylbutoxy)-N-(2-phenylethylcarbamothioyl)benzamide

C21H25BrN2O2S — CID 17350953

IUPAC5-bromo-2-(3-methylbutoxy)-N-(2-phenylethylcarbamothioyl)benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)NCCc1ccccc1
InChIInChI=1S/C21H25BrN2O2S/c1-15(2)11-13-26-19-9-8-17(22)14-18(19)20(25)24-21(27)23-12-10-16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3,(H2,23,24,25,27)
InChIKeyOKNVYFOOENBXKE-UHFFFAOYSA-N
MW449.41 g/mol
LogP4.72
Rot. Bonds8

About 5-bromo-2-(3-methylbutoxy)-N-(2-phenylethylcarbamothioyl)benzamide

5-bromo-2-(3-methylbutoxy)-N-(2-phenylethylcarbamothioyl)benzamide (PubChem CID 17350953) has the molecular formula C21H25BrN2O2S and a molecular weight of 449.41 g/mol. Its IUPAC name is 5-bromo-2-(3-methylbutoxy)-N-(2-phenylethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name5-bromo-2-(3-methylbutoxy)-N-(2-phenylethylcarbamothioyl)benzamide
PubChem CID17350953
Molecular FormulaC21H25BrN2O2S
Molecular Weight449.41 g/mol
Exact Mass448.08
IUPAC Name5-bromo-2-(3-methylbutoxy)-N-(2-phenylethylcarbamothioyl)benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)NCCc1ccccc1
InChIInChI=1S/C21H25BrN2O2S/c1-15(2)11-13-26-19-9-8-17(22)14-18(19)20(25)24-21(27)23-12-10-16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3,(H2,23,24,25,27)
InChIKeyOKNVYFOOENBXKE-UHFFFAOYSA-N
XLogP4.72
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(2-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide
CID 17051897
5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide
CID 17143050
5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide
CID 17351056
5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351164
5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051210
5-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-2-(2-phenylethoxy)benzamide
CID 17162192
5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17219325
5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17351221
5-bromo-2-(3-methylbutoxy)-N-phenylbenzamide
CID 17350689
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350947
5-bromo-N'-[4-(3-methylbutoxy)benzoyl]-2-(2-phenylethoxy)benzohydrazide
CID 17046444
5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17350957

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methylbutoxy)-N-(2-phenylethylcarbamothioyl)benzamide?
The IUPAC name of 5-bromo-2-(3-methylbutoxy)-N-(2-phenylethylcarbamothioyl)benzamide (CID 17350953) is 5-bromo-2-(3-methylbutoxy)-N-(2-phenylethylcarbamothioyl)benzamide.
What is the SMILES notation for 5-bromo-2-(3-methylbutoxy)-N-(2-phenylethylcarbamothioyl)benzamide?
The canonical SMILES for 5-bromo-2-(3-methylbutoxy)-N-(2-phenylethylcarbamothioyl)benzamide is CC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)NCCc1ccccc1.
What is the InChIKey of 5-bromo-2-(3-methylbutoxy)-N-(2-phenylethylcarbamothioyl)benzamide?
The InChIKey is OKNVYFOOENBXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2S/c1-15(2)11-13-26-19-9-8-17(22)14-18(19)20(25)24-21(27)23-12-10-16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3,(H2,23,24,25,27).
What are the key properties of 5-bromo-2-(3-methylbutoxy)-N-(2-phenylethylcarbamothioyl)benzamide?
5-bromo-2-(3-methylbutoxy)-N-(2-phenylethylcarbamothioyl)benzamide has a molecular weight of 449.41 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methylbutoxy)-N-(2-phenylethylcarbamothioyl)benzamide is sourced from PubChem (CID 17350953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).