5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide

C18H17BrCl2N2O2S — CID 54786230

IUPAC5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(Br)cc1C(=O)NC(=S)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C18H17BrCl2N2O2S/c1-10(2)9-25-15-7-6-11(19)8-12(15)17(24)23-18(26)22-16-13(20)4-3-5-14(16)21/h3-8,10H,9H2,1-2H3,(H2,22,23,24,26)
InChIKeyOSOARTGPYLCSHQ-UHFFFAOYSA-N
MW476.22 g/mol
LogP5.92
Rot. Bonds5

About 5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide

5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide (PubChem CID 54786230) has the molecular formula C18H17BrCl2N2O2S and a molecular weight of 476.22 g/mol. Its IUPAC name is 5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
PubChem CID54786230
Molecular FormulaC18H17BrCl2N2O2S
Molecular Weight476.22 g/mol
Exact Mass473.96
IUPAC Name5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(Br)cc1C(=O)NC(=S)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C18H17BrCl2N2O2S/c1-10(2)9-25-15-7-6-11(19)8-12(15)17(24)23-18(26)22-16-13(20)4-3-5-14(16)21/h3-8,10H,9H2,1-2H3,(H2,22,23,24,26)
InChIKeyOSOARTGPYLCSHQ-UHFFFAOYSA-N
XLogP5.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.22
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2-methylpropoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 17051111
5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051257
5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051210
5-bromo-N-[(4-fluorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051101
5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074427
5-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 46760899
5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17094596
5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051104
5-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 54784785
5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17202795
5-bromo-2-(2-methylpropoxy)-N-(prop-2-enylcarbamothioyl)benzamide
CID 17051209
ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17051120

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide?
The IUPAC name of 5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide (CID 54786230) is 5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide?
The canonical SMILES for 5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide is CC(C)COc1ccc(Br)cc1C(=O)NC(=S)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide?
The InChIKey is OSOARTGPYLCSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrCl2N2O2S/c1-10(2)9-25-15-7-6-11(19)8-12(15)17(24)23-18(26)22-16-13(20)4-3-5-14(16)21/h3-8,10H,9H2,1-2H3,(H2,22,23,24,26).
What are the key properties of 5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide?
5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide has a molecular weight of 476.22 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 54786230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).