5-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-(2-methoxyethoxy)benzamide

C18H17BrCl2N2O3S — CID 46762788

IUPAC5-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17BrCl2N2O3S/c1-25-6-7-26-16-5-3-12(19)8-14(16)17(24)23-18(27)22-10-11-2-4-13(20)9-15(11)21/h2-5,8-9H,6-7,10H2,1H3,(H2,22,23,24,27)
InChIKeyJPUKKHGERZOQOE-UHFFFAOYSA-N
MW492.22 g/mol
LogP4.59
Rot. Bonds7

About 5-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-(2-methoxyethoxy)benzamide

5-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-(2-methoxyethoxy)benzamide (PubChem CID 46762788) has the molecular formula C18H17BrCl2N2O3S and a molecular weight of 492.22 g/mol. Its IUPAC name is 5-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-(2-methoxyethoxy)benzamide
PubChem CID46762788
Molecular FormulaC18H17BrCl2N2O3S
Molecular Weight492.22 g/mol
Exact Mass489.95
IUPAC Name5-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17BrCl2N2O3S/c1-25-6-7-26-16-5-3-12(19)8-14(16)17(24)23-18(27)22-10-11-2-4-13(20)9-15(11)21/h2-5,8-9H,6-7,10H2,1H3,(H2,22,23,24,27)
InChIKeyJPUKKHGERZOQOE-UHFFFAOYSA-N
XLogP4.59
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.22
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357668
5-bromo-2-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230582
5-bromo-N-[(2,4-dichlorophenyl)methyl]-2-(2-methylpropoxy)benzamide
CID 46762526
5-bromo-N-[(2,4-dichlorophenyl)methyl]-2-(2-phenylethoxy)benzamide
CID 46762525
5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357551
5-bromo-N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357721
5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343583
5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17350952
5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051210
5-bromo-N-[(4-hydroxyphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357450
5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide
CID 17143051
5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17252486

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-(2-methoxyethoxy)benzamide?
The IUPAC name of 5-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-(2-methoxyethoxy)benzamide (CID 46762788) is 5-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-(2-methoxyethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-(2-methoxyethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-(2-methoxyethoxy)benzamide is COCCOc1ccc(Br)cc1C(=O)NC(=S)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of 5-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-(2-methoxyethoxy)benzamide?
The InChIKey is JPUKKHGERZOQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrCl2N2O3S/c1-25-6-7-26-16-5-3-12(19)8-14(16)17(24)23-18(27)22-10-11-2-4-13(20)9-15(11)21/h2-5,8-9H,6-7,10H2,1H3,(H2,22,23,24,27).
What are the key properties of 5-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-(2-methoxyethoxy)benzamide?
5-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-(2-methoxyethoxy)benzamide has a molecular weight of 492.22 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 46762788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).