N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide

C22H20BrN3O4S — CID 4513457

IUPACN-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
SMILESCc1cc(Br)ccc1OCC(=O)NNC(=S)NC(=O)COc1cccc2ccccc12
InChIInChI=1S/C22H20BrN3O4S/c1-14-11-16(23)9-10-18(14)29-13-21(28)25-26-22(31)24-20(27)12-30-19-8-4-6-15-5-2-3-7-17(15)19/h2-11H,12-13H2,1H3,(H,25,28)(H2,24,26,27,31)
InChIKeyJVWTXEPTPTYMNL-UHFFFAOYSA-N
MW502.39 g/mol
LogP3.39
Rot. Bonds6

About N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide

N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide (PubChem CID 4513457) has the molecular formula C22H20BrN3O4S and a molecular weight of 502.39 g/mol. Its IUPAC name is N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide.

Molecular Properties

Compound NameN-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
PubChem CID4513457
Molecular FormulaC22H20BrN3O4S
Molecular Weight502.39 g/mol
Exact Mass501.04
IUPAC NameN-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
SMILESCc1cc(Br)ccc1OCC(=O)NNC(=S)NC(=O)COc1cccc2ccccc12
InChIInChI=1S/C22H20BrN3O4S/c1-14-11-16(23)9-10-18(14)29-13-21(28)25-26-22(31)24-20(27)12-30-19-8-4-6-15-5-2-3-7-17(15)19/h2-11H,12-13H2,1H3,(H,25,28)(H2,24,26,27,31)
InChIKeyJVWTXEPTPTYMNL-UHFFFAOYSA-N
XLogP3.39
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.39
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide 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

N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513120
2-(4-bromo-2-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
CID 3486933
N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513307
2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
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
2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 3494956
2-(4-bromo-2-methylphenoxy)-N-naphthalen-1-ylacetamide
CID 1328520
N-(4-bromo-2-methylphenyl)-2-naphthalen-1-yloxyacetamide
CID 1325558
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4937205
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide
CID 5088862
2-(4-bromo-2-methylphenoxy)-N-[(thiophene-2-carbonylamino)carbamothioyl]acetamide
CID 3491325

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide?
The IUPAC name of N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide (CID 4513457) is N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide.
What is the SMILES notation for N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide?
The canonical SMILES for N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide is Cc1cc(Br)ccc1OCC(=O)NNC(=S)NC(=O)COc1cccc2ccccc12.
What is the InChIKey of N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide?
The InChIKey is JVWTXEPTPTYMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O4S/c1-14-11-16(23)9-10-18(14)29-13-21(28)25-26-22(31)24-20(27)12-30-19-8-4-6-15-5-2-3-7-17(15)19/h2-11H,12-13H2,1H3,(H,25,28)(H2,24,26,27,31).
What are the key properties of N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide?
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide has a molecular weight of 502.39 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide is sourced from PubChem (CID 4513457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).