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

C18H18BrN3O3S — CID 3486933

IUPAC2-(4-bromo-2-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
SMILESCc1cc(Br)ccc1OCC(=O)NC(=S)NNC(=O)c1ccccc1C
InChIInChI=1S/C18H18BrN3O3S/c1-11-5-3-4-6-14(11)17(24)21-22-18(26)20-16(23)10-25-15-8-7-13(19)9-12(15)2/h3-9H,10H2,1-2H3,(H,21,24)(H2,20,22,23,26)
InChIKeyBKJQXJCSMRTTBW-UHFFFAOYSA-N
MW436.33 g/mol
LogP2.78
Rot. Bonds4

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

2-(4-bromo-2-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide (PubChem CID 3486933) has the molecular formula C18H18BrN3O3S and a molecular weight of 436.33 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
PubChem CID3486933
Molecular FormulaC18H18BrN3O3S
Molecular Weight436.33 g/mol
Exact Mass435.03
IUPAC Name2-(4-bromo-2-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
SMILESCc1cc(Br)ccc1OCC(=O)NC(=S)NNC(=O)c1ccccc1C
InChIInChI=1S/C18H18BrN3O3S/c1-11-5-3-4-6-14(11)17(24)21-22-18(26)20-16(23)10-25-15-8-7-13(19)9-12(15)2/h3-9H,10H2,1-2H3,(H,21,24)(H2,20,22,23,26)
InChIKeyBKJQXJCSMRTTBW-UHFFFAOYSA-N
XLogP2.78
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-bromo-2-methylphenoxy)-N-[[(2-methylbenzoyl)amino]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-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
CID 4503887
2-(4-bromo-2-methylphenoxy)-N-[(thiophene-2-carbonylamino)carbamothioyl]acetamide
CID 3491325
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513457
2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 3494956
2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 17353395
N-(benzylcarbamothioyl)-2-(4-bromo-2-methylphenoxy)acetamide
CID 5117432
2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3259623
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357717
5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351164
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide
CID 5088862
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4937205

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide (CID 3486933) is 2-(4-bromo-2-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide is Cc1cc(Br)ccc1OCC(=O)NC(=S)NNC(=O)c1ccccc1C.
What is the InChIKey of 2-(4-bromo-2-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide?
The InChIKey is BKJQXJCSMRTTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3S/c1-11-5-3-4-6-14(11)17(24)21-22-18(26)20-16(23)10-25-15-8-7-13(19)9-12(15)2/h3-9H,10H2,1-2H3,(H,21,24)(H2,20,22,23,26).
What are the key properties of 2-(4-bromo-2-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide?
2-(4-bromo-2-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide has a molecular weight of 436.33 g/mol, XLogP of 2.78, 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-methylbenzoyl)amino]carbamothioyl]acetamide is sourced from PubChem (CID 3486933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).