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

C24H22BrN3O4S — CID 17235195

IUPACN-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1Br
InChIInChI=1S/C24H22BrN3O4S/c1-31-12-13-32-21-11-10-17(14-20(21)25)23(30)28-24(33)27-19-9-5-8-18(15-19)26-22(29)16-6-3-2-4-7-16/h2-11,14-15H,12-13H2,1H3,(H,26,29)(H2,27,28,30,33)
InChIKeyIQZALTGONFFLDA-UHFFFAOYSA-N
MW528.43 g/mol
LogP4.85
Rot. Bonds8

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

N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide (PubChem CID 17235195) has the molecular formula C24H22BrN3O4S and a molecular weight of 528.43 g/mol. Its IUPAC name is N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
PubChem CID17235195
Molecular FormulaC24H22BrN3O4S
Molecular Weight528.43 g/mol
Exact Mass527.05
IUPAC NameN-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1Br
InChIInChI=1S/C24H22BrN3O4S/c1-31-12-13-32-21-11-10-17(14-20(21)25)23(30)28-24(33)27-19-9-5-8-18(15-19)26-22(29)16-6-3-2-4-7-16/h2-11,14-15H,12-13H2,1H3,(H,26,29)(H2,27,28,30,33)
InChIKeyIQZALTGONFFLDA-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

3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54781343
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-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
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
3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17079943
3-bromo-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17231683
3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170033
3-bromo-4-(3-methylbutoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235882

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide?
The IUPAC name of N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide (CID 17235195) is N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide.
What is the SMILES notation for N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide?
The canonical SMILES for N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide is COCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1Br.
What is the InChIKey of N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide?
The InChIKey is IQZALTGONFFLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O4S/c1-31-12-13-32-21-11-10-17(14-20(21)25)23(30)28-24(33)27-19-9-5-8-18(15-19)26-22(29)16-6-3-2-4-7-16/h2-11,14-15H,12-13H2,1H3,(H,26,29)(H2,27,28,30,33).
What are the key properties of N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide?
N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)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 N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17235195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).