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

C20H21BrN2O3S — CID 17097847

IUPAC3-bromo-4-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
SMILESC=C(C)COc1ccc(NC(=S)NC(=O)c2ccc(OCC)c(Br)c2)cc1
InChIInChI=1S/C20H21BrN2O3S/c1-4-25-18-10-5-14(11-17(18)21)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)
InChIKeyXLSITXPTWFWALP-UHFFFAOYSA-N
MW449.37 g/mol
LogP4.93
Rot. Bonds7

About 3-bromo-4-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide

3-bromo-4-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17097847) has the molecular formula C20H21BrN2O3S and a molecular weight of 449.37 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
PubChem CID17097847
Molecular FormulaC20H21BrN2O3S
Molecular Weight449.37 g/mol
Exact Mass448.05
IUPAC Name3-bromo-4-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
SMILESC=C(C)COc1ccc(NC(=S)NC(=O)c2ccc(OCC)c(Br)c2)cc1
InChIInChI=1S/C20H21BrN2O3S/c1-4-25-18-10-5-14(11-17(18)21)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)
InChIKeyXLSITXPTWFWALP-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

3-bromo-4-methoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097766
N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1336982
5-bromo-2-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097836
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 1339345
3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959706
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1338716
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 17074012
3-bromo-4-hexoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17097707

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide (CID 17097847) is 3-bromo-4-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide is C=C(C)COc1ccc(NC(=S)NC(=O)c2ccc(OCC)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-4-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is XLSITXPTWFWALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3S/c1-4-25-18-10-5-14(11-17(18)21)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 3-bromo-4-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
3-bromo-4-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 3-bromo-4-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17097847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).