2-(4-bromo-2-methylphenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide

C17H17BrN2O3S — CID 5117263

IUPAC2-(4-bromo-2-methylphenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide
SMILESCc1ccc(O)c(NC(=S)NC(=O)COc2ccc(Br)cc2C)c1
InChIInChI=1S/C17H17BrN2O3S/c1-10-3-5-14(21)13(7-10)19-17(24)20-16(22)9-23-15-6-4-12(18)8-11(15)2/h3-8,21H,9H2,1-2H3,(H2,19,20,22,24)
InChIKeyVNYONTKKYJYSSQ-UHFFFAOYSA-N
MW409.31 g/mol
LogP3.66
Rot. Bonds4

About 2-(4-bromo-2-methylphenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide

2-(4-bromo-2-methylphenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide (PubChem CID 5117263) has the molecular formula C17H17BrN2O3S and a molecular weight of 409.31 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide
PubChem CID5117263
Molecular FormulaC17H17BrN2O3S
Molecular Weight409.31 g/mol
Exact Mass408.01
IUPAC Name2-(4-bromo-2-methylphenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide
SMILESCc1ccc(O)c(NC(=S)NC(=O)COc2ccc(Br)cc2C)c1
InChIInChI=1S/C17H17BrN2O3S/c1-10-3-5-14(21)13(7-10)19-17(24)20-16(22)9-23-15-6-4-12(18)8-11(15)2/h3-8,21H,9H2,1-2H3,(H2,19,20,22,24)
InChIKeyVNYONTKKYJYSSQ-UHFFFAOYSA-N
XLogP3.66
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-bromo-2-methylphenoxy)-N-[(2-hydroxy-5-methylphenyl)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-(2,4-dibromophenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide
CID 3313302
2-(4-bromo-2-methylphenoxy)-N-(2-methoxy-5-methylphenyl)acetamide
CID 1363313
2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide
CID 3313169
N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 17100301
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 1188241
2-(4-bromo-2-methylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 695854
2-(4-bromo-2-methylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5208698
N-(2,5-dihydroxyphenyl)-2-(2,4-dimethylphenoxy)acetamide
CID 59933606
N-(benzylcarbamothioyl)-2-(4-bromo-2-methylphenoxy)acetamide
CID 5117432
2-(2,5-dimethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide
CID 916665
2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 3494956
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-2-methylphenoxy)acetamide
CID 5117753

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide (CID 5117263) is 2-(4-bromo-2-methylphenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide is Cc1ccc(O)c(NC(=S)NC(=O)COc2ccc(Br)cc2C)c1.
What is the InChIKey of 2-(4-bromo-2-methylphenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide?
The InChIKey is VNYONTKKYJYSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3S/c1-10-3-5-14(21)13(7-10)19-17(24)20-16(22)9-23-15-6-4-12(18)8-11(15)2/h3-8,21H,9H2,1-2H3,(H2,19,20,22,24).
What are the key properties of 2-(4-bromo-2-methylphenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide?
2-(4-bromo-2-methylphenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide has a molecular weight of 409.31 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 5117263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).