5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide

C20H21BrN2O4S — CID 17086887

IUPAC5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
SMILESC=CCOc1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCOC)c1
InChIInChI=1S/C20H21BrN2O4S/c1-3-9-26-16-6-4-5-15(13-16)22-20(28)23-19(24)17-12-14(21)7-8-18(17)27-11-10-25-2/h3-8,12-13H,1,9-11H2,2H3,(H2,22,23,24,28)
InChIKeyIVACNTVUPNGCSE-UHFFFAOYSA-N
MW465.37 g/mol
LogP4.17
Rot. Bonds9

About 5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide

5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide (PubChem CID 17086887) has the molecular formula C20H21BrN2O4S and a molecular weight of 465.37 g/mol. Its IUPAC name is 5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
PubChem CID17086887
Molecular FormulaC20H21BrN2O4S
Molecular Weight465.37 g/mol
Exact Mass464.04
IUPAC Name5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
SMILESC=CCOc1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCOC)c1
InChIInChI=1S/C20H21BrN2O4S/c1-3-9-26-16-6-4-5-15(13-16)22-20(28)23-19(24)17-12-14(21)7-8-18(17)27-11-10-25-2/h3-8,12-13H,1,9-11H2,2H3,(H2,22,23,24,28)
InChIKeyIVACNTVUPNGCSE-UHFFFAOYSA-N
XLogP4.17
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17252486
5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17350414
5-bromo-2-(2-methoxyethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188659
5-bromo-2-methoxy-N-[(4-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17094585
2-hexoxy-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086853
5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154919
5-bromo-2-(2-phenylethoxy)-N-(3-prop-2-enoxyphenyl)benzamide
CID 17086780
5-bromo-2-ethoxy-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17097441
5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1018546
5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142365
5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133425
2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086820

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide (CID 17086887) is 5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide is C=CCOc1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCOC)c1.
What is the InChIKey of 5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The InChIKey is IVACNTVUPNGCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4S/c1-3-9-26-16-6-4-5-15(13-16)22-20(28)23-19(24)17-12-14(21)7-8-18(17)27-11-10-25-2/h3-8,12-13H,1,9-11H2,2H3,(H2,22,23,24,28).
What are the key properties of 5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide?
5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide has a molecular weight of 465.37 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17086887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).