5-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide

C19H20Br2N2O2S — CID 54784785

IUPAC5-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)c(Br)c1
InChIInChI=1S/C19H20Br2N2O2S/c1-11(2)10-25-17-7-5-13(20)9-14(17)18(24)23-19(26)22-16-6-4-12(3)8-15(16)21/h4-9,11H,10H2,1-3H3,(H2,22,23,24,26)
InChIKeyCTGJDQCUUDDQGW-UHFFFAOYSA-N
MW500.26 g/mol
LogP5.68
Rot. Bonds5

About 5-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide

5-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide (PubChem CID 54784785) has the molecular formula C19H20Br2N2O2S and a molecular weight of 500.26 g/mol. Its IUPAC name is 5-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
PubChem CID54784785
Molecular FormulaC19H20Br2N2O2S
Molecular Weight500.26 g/mol
Exact Mass497.96
IUPAC Name5-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)c(Br)c1
InChIInChI=1S/C19H20Br2N2O2S/c1-11(2)10-25-17-7-5-13(20)9-14(17)18(24)23-19(26)22-16-6-4-12(3)8-15(16)21/h4-9,11H,10H2,1-3H3,(H2,22,23,24,26)
InChIKeyCTGJDQCUUDDQGW-UHFFFAOYSA-N
XLogP5.68
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.26
LogP ≤ 55.68
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-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17094596
5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051257
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-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051210
5-bromo-N-[(4-fluorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051101
5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 54786230
5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051104
5-bromo-2-butoxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 17350359
ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17051120
5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17202795

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide?
The IUPAC name of 5-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide (CID 54784785) is 5-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide?
The canonical SMILES for 5-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide is Cc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)c(Br)c1.
What is the InChIKey of 5-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide?
The InChIKey is CTGJDQCUUDDQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br2N2O2S/c1-11(2)10-25-17-7-5-13(20)9-14(17)18(24)23-19(26)22-16-6-4-12(3)8-15(16)21/h4-9,11H,10H2,1-3H3,(H2,22,23,24,26).
What are the key properties of 5-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide?
5-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide has a molecular weight of 500.26 g/mol, XLogP of 5.68, 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-bromo-4-methylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 54784785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).