N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide

C17H16BrN3O3S — CID 1016462

IUPACN-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide
SMILESCC(=O)Nc1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrN3O3S/c1-11(22)19-13-4-6-14(7-5-13)20-17(25)21-16(23)10-24-15-8-2-12(18)3-9-15/h2-9H,10H2,1H3,(H,19,22)(H2,20,21,23,25)
InChIKeyRFDAPMIRGMEMOO-UHFFFAOYSA-N
MW422.30 g/mol
LogP3.30
Rot. Bonds5

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

N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide (PubChem CID 1016462) has the molecular formula C17H16BrN3O3S and a molecular weight of 422.30 g/mol. Its IUPAC name is N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide.

Molecular Properties

Compound NameN-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide
PubChem CID1016462
Molecular FormulaC17H16BrN3O3S
Molecular Weight422.30 g/mol
Exact Mass421.01
IUPAC NameN-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide
SMILESCC(=O)Nc1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrN3O3S/c1-11(22)19-13-4-6-14(7-5-13)20-17(25)21-16(23)10-24-15-8-2-12(18)3-9-15/h2-9H,10H2,1H3,(H,19,22)(H2,20,21,23,25)
InChIKeyRFDAPMIRGMEMOO-UHFFFAOYSA-N
XLogP3.30
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)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-(4-bromophenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide
CID 3340919
N-(4-acetamidophenyl)-2-(4-bromophenoxy)acetamide
CID 1097313
N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide
CID 1016495
2-(4-bromophenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]acetamide
CID 3342562
2-(4-bromophenoxy)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 3346128
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)carbamothioyl]acetamide
CID 922748
2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3344248
2-(4-bromophenoxy)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]acetamide
CID 4306052
2-(4-acetamidophenoxy)-N-(4-acetamidophenyl)acetamide
CID 7203623
2-(4-bromophenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
CID 3342561
N-[4-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethoxy]phenyl]acetamide
CID 3073648
2-(4-bromophenoxy)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]acetamide
CID 3346035

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide?
The IUPAC name of N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide (CID 1016462) is N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide.
What is the SMILES notation for N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide?
The canonical SMILES for N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide is CC(=O)Nc1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2)cc1.
What is the InChIKey of N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide?
The InChIKey is RFDAPMIRGMEMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3S/c1-11(22)19-13-4-6-14(7-5-13)20-17(25)21-16(23)10-24-15-8-2-12(18)3-9-15/h2-9H,10H2,1H3,(H,19,22)(H2,20,21,23,25).
What are the key properties of N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide?
N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide has a molecular weight of 422.30 g/mol, XLogP of 3.30, 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-(4-bromophenoxy)acetamide is sourced from PubChem (CID 1016462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).