2-(2-bromo-4-methylphenoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]acetamide

C22H20BrN3O3S — CID 4504606

IUPAC2-(2-bromo-4-methylphenoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]acetamide
SMILESCc1ccc(OCC(=O)NC(=S)NNC(=O)Cc2cccc3ccccc23)c(Br)c1
InChIInChI=1S/C22H20BrN3O3S/c1-14-9-10-19(18(23)11-14)29-13-21(28)24-22(30)26-25-20(27)12-16-7-4-6-15-5-2-3-8-17(15)16/h2-11H,12-13H2,1H3,(H,25,27)(H2,24,26,28,30)
InChIKeyOTMZLHOJORUNHV-UHFFFAOYSA-N
MW486.39 g/mol
LogP3.55
Rot. Bonds5

About 2-(2-bromo-4-methylphenoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]acetamide

2-(2-bromo-4-methylphenoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]acetamide (PubChem CID 4504606) has the molecular formula C22H20BrN3O3S and a molecular weight of 486.39 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]acetamide
PubChem CID4504606
Molecular FormulaC22H20BrN3O3S
Molecular Weight486.39 g/mol
Exact Mass485.04
IUPAC Name2-(2-bromo-4-methylphenoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]acetamide
SMILESCc1ccc(OCC(=O)NC(=S)NNC(=O)Cc2cccc3ccccc23)c(Br)c1
InChIInChI=1S/C22H20BrN3O3S/c1-14-9-10-19(18(23)11-14)29-13-21(28)24-22(30)26-25-20(27)12-16-7-4-6-15-5-2-3-8-17(15)16/h2-11H,12-13H2,1H3,(H,25,27)(H2,24,26,28,30)
InChIKeyOTMZLHOJORUNHV-UHFFFAOYSA-N
XLogP3.55
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 53.55
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'}

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Related Compounds

2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4504422
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-2-naphthalen-1-ylacetohydrazide
CID 4629735
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide
CID 5089781
2-(2-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
CID 4503887
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3289773
3-bromo-4-methoxy-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
CID 4502346
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513457
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
2-(2-bromo-4-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 4504413
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
CID 54784453
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5179070
2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4505578

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]acetamide?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]acetamide (CID 4504606) is 2-(2-bromo-4-methylphenoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]acetamide is Cc1ccc(OCC(=O)NC(=S)NNC(=O)Cc2cccc3ccccc23)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]acetamide?
The InChIKey is OTMZLHOJORUNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O3S/c1-14-9-10-19(18(23)11-14)29-13-21(28)24-22(30)26-25-20(27)12-16-7-4-6-15-5-2-3-8-17(15)16/h2-11H,12-13H2,1H3,(H,25,27)(H2,24,26,28,30).
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]acetamide?
2-(2-bromo-4-methylphenoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]acetamide has a molecular weight of 486.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]acetamide is sourced from PubChem (CID 4504606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).