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

C24H22BrN3O4S — CID 54781343

IUPAC3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3ccccc3)c2)cc1Br
InChIInChI=1S/C24H22BrN3O4S/c1-31-12-13-32-21-11-10-17(15-20(21)25)23(30)28-24(33)27-19-9-5-6-16(14-19)22(29)26-18-7-3-2-4-8-18/h2-11,14-15H,12-13H2,1H3,(H,26,29)(H2,27,28,30,33)
InChIKeyKXDHTGMMHXBHSS-UHFFFAOYSA-N
MW528.43 g/mol
LogP4.85
Rot. Bonds8

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

3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 54781343) has the molecular formula C24H22BrN3O4S and a molecular weight of 528.43 g/mol. Its IUPAC name is 3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID54781343
Molecular FormulaC24H22BrN3O4S
Molecular Weight528.43 g/mol
Exact Mass527.05
IUPAC Name3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3ccccc3)c2)cc1Br
InChIInChI=1S/C24H22BrN3O4S/c1-31-12-13-32-21-11-10-17(15-20(21)25)23(30)28-24(33)27-19-9-5-6-16(14-19)22(29)26-18-7-3-2-4-8-18/h2-11,14-15H,12-13H2,1H3,(H,26,29)(H2,27,28,30,33)
InChIKeyKXDHTGMMHXBHSS-UHFFFAOYSA-N
XLogP4.85
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.43
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17235195
3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17252485
3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197760
N-(3-benzamidophenyl)-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17234914
3-bromo-4-(2-methoxyethoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235893
3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154927
3-bromo-N-[(3-cyanophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17356860
3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123662
N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1338716
3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160805
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763
3-bromo-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17228010

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 54781343) is 3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide is COCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3ccccc3)c2)cc1Br.
What is the InChIKey of 3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is KXDHTGMMHXBHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O4S/c1-31-12-13-32-21-11-10-17(15-20(21)25)23(30)28-24(33)27-19-9-5-6-16(14-19)22(29)26-18-7-3-2-4-8-18/h2-11,14-15H,12-13H2,1H3,(H,26,29)(H2,27,28,30,33).
What are the key properties of 3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide?
3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 528.43 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 54781343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).