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

C18H18BrN3O3S — CID 3288534

IUPACN-[(4-acetamidophenyl)carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide
SMILESCC(=O)Nc1ccc(NC(=S)NC(=O)COc2ccc(C)cc2Br)cc1
InChIInChI=1S/C18H18BrN3O3S/c1-11-3-8-16(15(19)9-11)25-10-17(24)22-18(26)21-14-6-4-13(5-7-14)20-12(2)23/h3-9H,10H2,1-2H3,(H,20,23)(H2,21,22,24,26)
InChIKeyYGKGOFJEJVAYBA-UHFFFAOYSA-N
MW436.33 g/mol
LogP3.61
Rot. Bonds5

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

N-[(4-acetamidophenyl)carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide (PubChem CID 3288534) has the molecular formula C18H18BrN3O3S and a molecular weight of 436.33 g/mol. Its IUPAC name is N-[(4-acetamidophenyl)carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(4-acetamidophenyl)carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide
PubChem CID3288534
Molecular FormulaC18H18BrN3O3S
Molecular Weight436.33 g/mol
Exact Mass435.03
IUPAC NameN-[(4-acetamidophenyl)carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide
SMILESCC(=O)Nc1ccc(NC(=S)NC(=O)COc2ccc(C)cc2Br)cc1
InChIInChI=1S/C18H18BrN3O3S/c1-11-3-8-16(15(19)9-11)25-10-17(24)22-18(26)21-14-6-4-13(5-7-14)20-12(2)23/h3-9H,10H2,1-2H3,(H,20,23)(H2,21,22,24,26)
InChIKeyYGKGOFJEJVAYBA-UHFFFAOYSA-N
XLogP3.61
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-methylphenoxy)-N-[(4-hydroxyphenyl)carbamothioyl]acetamide
CID 3288695
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide
CID 3299373
2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide
CID 3313169
2-(2-bromo-4-methylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
CID 3291333
2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 3291332
2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]benzamide
CID 3291331
2-(2,4-dibromophenoxy)-N-[(4-fluorophenyl)carbamothioyl]acetamide
CID 3310435
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
2-(2,4-dibromophenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide
CID 3313302
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 5090214
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 19167851
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 1188241

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetamidophenyl)carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide?
The IUPAC name of N-[(4-acetamidophenyl)carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide (CID 3288534) is N-[(4-acetamidophenyl)carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide.
What is the SMILES notation for N-[(4-acetamidophenyl)carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide?
The canonical SMILES for N-[(4-acetamidophenyl)carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide is CC(=O)Nc1ccc(NC(=S)NC(=O)COc2ccc(C)cc2Br)cc1.
What is the InChIKey of N-[(4-acetamidophenyl)carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide?
The InChIKey is YGKGOFJEJVAYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3S/c1-11-3-8-16(15(19)9-11)25-10-17(24)22-18(26)21-14-6-4-13(5-7-14)20-12(2)23/h3-9H,10H2,1-2H3,(H,20,23)(H2,21,22,24,26).
What are the key properties of N-[(4-acetamidophenyl)carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide?
N-[(4-acetamidophenyl)carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide has a molecular weight of 436.33 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetamidophenyl)carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide is sourced from PubChem (CID 3288534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).