2-(4-bromo-2-methylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide

C16H14BrN3O4S — CID 5208698

IUPAC2-(4-bromo-2-methylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
SMILESCc1cc(Br)ccc1OCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14BrN3O4S/c1-10-8-11(17)2-7-14(10)24-9-15(21)19-16(25)18-12-3-5-13(6-4-12)20(22)23/h2-8H,9H2,1H3,(H2,18,19,21,25)
InChIKeyWOZZKIUJPYFFBA-UHFFFAOYSA-N
MW424.28 g/mol
LogP3.56
Rot. Bonds5

About 2-(4-bromo-2-methylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide

2-(4-bromo-2-methylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide (PubChem CID 5208698) has the molecular formula C16H14BrN3O4S and a molecular weight of 424.28 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
PubChem CID5208698
Molecular FormulaC16H14BrN3O4S
Molecular Weight424.28 g/mol
Exact Mass422.99
IUPAC Name2-(4-bromo-2-methylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
SMILESCc1cc(Br)ccc1OCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14BrN3O4S/c1-10-8-11(17)2-7-14(10)24-9-15(21)19-16(25)18-12-3-5-13(6-4-12)20(22)23/h2-8H,9H2,1H3,(H2,18,19,21,25)
InChIKeyWOZZKIUJPYFFBA-UHFFFAOYSA-N
XLogP3.56
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 53.56
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'}

Analyze 2-(4-bromo-2-methylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,5-dimethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5207866
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
CID 3464004
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-2-methylphenoxy)acetamide
CID 5117753
2-(2-methyl-4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 19237183
2-(2-methoxyphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 3321407
N-[(4-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 19188289
2-(4-bromo-2-methylphenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide
CID 5117263
2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide
CID 3313169
2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5241566
methyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate
CID 1406620
2-(2,4-dibromophenoxy)-N-[(4-fluorophenyl)carbamothioyl]acetamide
CID 3310435
N-[(4-iodophenyl)carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 3351403

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide (CID 5208698) is 2-(4-bromo-2-methylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide is Cc1cc(Br)ccc1OCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-bromo-2-methylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide?
The InChIKey is WOZZKIUJPYFFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O4S/c1-10-8-11(17)2-7-14(10)24-9-15(21)19-16(25)18-12-3-5-13(6-4-12)20(22)23/h2-8H,9H2,1H3,(H2,18,19,21,25).
What are the key properties of 2-(4-bromo-2-methylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide?
2-(4-bromo-2-methylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide has a molecular weight of 424.28 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide is sourced from PubChem (CID 5208698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).