5-bromo-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide

C19H20BrN3O4S — CID 17051240

IUPAC5-bromo-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20BrN3O4S/c1-11(2)10-27-17-7-5-13(20)8-15(17)18(24)22-19(28)21-14-6-4-12(3)16(9-14)23(25)26/h4-9,11H,10H2,1-3H3,(H2,21,22,24,28)
InChIKeyHEEYUOGPZKKWFV-UHFFFAOYSA-N
MW466.36 g/mol
LogP4.83
Rot. Bonds6

About 5-bromo-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide

5-bromo-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide (PubChem CID 17051240) has the molecular formula C19H20BrN3O4S and a molecular weight of 466.36 g/mol. Its IUPAC name is 5-bromo-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
PubChem CID17051240
Molecular FormulaC19H20BrN3O4S
Molecular Weight466.36 g/mol
Exact Mass465.04
IUPAC Name5-bromo-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20BrN3O4S/c1-11(2)10-27-17-7-5-13(20)8-15(17)18(24)22-19(28)21-14-6-4-12(3)16(9-14)23(25)26/h4-9,11H,10H2,1-3H3,(H2,21,22,24,28)
InChIKeyHEEYUOGPZKKWFV-UHFFFAOYSA-N
XLogP4.83
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(4-fluorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051101
5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051104
5-bromo-2-(2-methylpropoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17051292
5-bromo-2-(2-methylpropoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 17051111
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
5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051210
2-ethoxy-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4926948
5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051257
5-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 54784785
5-bromo-2-(3-methylbutoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
CID 17350986
5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357551

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide?
The IUPAC name of 5-bromo-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide (CID 17051240) is 5-bromo-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide?
The canonical SMILES for 5-bromo-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide is Cc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide?
The InChIKey is HEEYUOGPZKKWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O4S/c1-11(2)10-27-17-7-5-13(20)8-15(17)18(24)22-19(28)21-14-6-4-12(3)16(9-14)23(25)26/h4-9,11H,10H2,1-3H3,(H2,21,22,24,28).
What are the key properties of 5-bromo-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide?
5-bromo-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide has a molecular weight of 466.36 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17051240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).