3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide

C20H24BrN3O5S2 — CID 17356946

IUPAC3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1Br
InChIInChI=1S/C20H24BrN3O5S2/c1-13(2)24-31(26,27)16-7-5-15(6-8-16)22-20(30)23-19(25)14-4-9-18(17(21)12-14)29-11-10-28-3/h4-9,12-13,24H,10-11H2,1-3H3,(H2,22,23,25,30)
InChIKeyRMHKHUJKIJDIDU-UHFFFAOYSA-N
MW530.47 g/mol
LogP3.29
Rot. Bonds9

About 3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide

3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17356946) has the molecular formula C20H24BrN3O5S2 and a molecular weight of 530.47 g/mol. Its IUPAC name is 3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17356946
Molecular FormulaC20H24BrN3O5S2
Molecular Weight530.47 g/mol
Exact Mass529.03
IUPAC Name3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1Br
InChIInChI=1S/C20H24BrN3O5S2/c1-13(2)24-31(26,27)16-7-5-15(6-8-16)22-20(30)23-19(25)14-4-9-18(17(21)12-14)29-11-10-28-3/h4-9,12-13,24H,10-11H2,1-3H3,(H2,22,23,25,30)
InChIKeyRMHKHUJKIJDIDU-UHFFFAOYSA-N
XLogP3.29
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.47
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]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

3-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17356927
3-bromo-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339575
3-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339587
3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17342947
3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343087
3-bromo-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343076
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 17074012
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 17339653
4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4953067
3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197760
3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17074018
3-bromo-4-hexoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4959772

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 17356946) is 3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is COCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is RMHKHUJKIJDIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O5S2/c1-13(2)24-31(26,27)16-7-5-15(6-8-16)22-20(30)23-19(25)14-4-9-18(17(21)12-14)29-11-10-28-3/h4-9,12-13,24H,10-11H2,1-3H3,(H2,22,23,25,30).
What are the key properties of 3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 530.47 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17356946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).