5-bromo-2-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide

C20H21BrN2O3S — CID 17097836

IUPAC5-bromo-2-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
SMILESC=C(C)COc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCC)cc1
InChIInChI=1S/C20H21BrN2O3S/c1-4-25-18-10-5-14(21)11-17(18)19(24)23-20(27)22-15-6-8-16(9-7-15)26-12-13(2)3/h5-11H,2,4,12H2,1,3H3,(H2,22,23,24,27)
InChIKeySJKXCVQFAHBGLH-UHFFFAOYSA-N
MW449.37 g/mol
LogP4.93
Rot. Bonds7

About 5-bromo-2-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide

5-bromo-2-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17097836) has the molecular formula C20H21BrN2O3S and a molecular weight of 449.37 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
PubChem CID17097836
Molecular FormulaC20H21BrN2O3S
Molecular Weight449.37 g/mol
Exact Mass448.05
IUPAC Name5-bromo-2-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
SMILESC=C(C)COc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCC)cc1
InChIInChI=1S/C20H21BrN2O3S/c1-4-25-18-10-5-14(21)11-17(18)19(24)23-20(27)22-15-6-8-16(9-7-15)26-12-13(2)3/h5-11H,2,4,12H2,1,3H3,(H2,22,23,24,27)
InChIKeySJKXCVQFAHBGLH-UHFFFAOYSA-N
XLogP4.93
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide
CID 17353312
3-bromo-4-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097847
5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17353316
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-2-(2-methoxyethoxy)-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17097726
5-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17231561
3-bromo-4-methoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097766
5-bromo-2-methoxy-N-[(4-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17094585
5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17130781
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
5-bromo-2-butoxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17350442
5-bromo-2-ethoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154923

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide (CID 17097836) is 5-bromo-2-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide is C=C(C)COc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCC)cc1.
What is the InChIKey of 5-bromo-2-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is SJKXCVQFAHBGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3S/c1-4-25-18-10-5-14(21)11-17(18)19(24)23-20(27)22-15-6-8-16(9-7-15)26-12-13(2)3/h5-11H,2,4,12H2,1,3H3,(H2,22,23,24,27).
What are the key properties of 5-bromo-2-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
5-bromo-2-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 449.37 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17097836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).