N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide

C20H17N3O4S — CID 3390976

IUPACN-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
SMILESCc1c(NC(=S)NC(=O)COc2cccc3ccccc23)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O4S/c1-13-16(9-5-10-17(13)23(25)26)21-20(28)22-19(24)12-27-18-11-4-7-14-6-2-3-8-15(14)18/h2-11H,12H2,1H3,(H2,21,22,24,28)
InChIKeyWKKCSIMFFPXHRI-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.95
Rot. Bonds5

About N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide

N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide (PubChem CID 3390976) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide.

Molecular Properties

Compound NameN-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
PubChem CID3390976
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC NameN-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
SMILESCc1c(NC(=S)NC(=O)COc2cccc3ccccc23)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O4S/c1-13-16(9-5-10-17(13)23(25)26)21-20(28)22-19(24)12-27-18-11-4-7-14-6-2-3-8-15(14)18/h2-11H,12H2,1H3,(H2,21,22,24,28)
InChIKeyWKKCSIMFFPXHRI-UHFFFAOYSA-N
XLogP3.95
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2-methyl-3-nitrophenyl)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

2-(2-chlorophenoxy)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]acetamide
CID 5209582
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3390983
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide
CID 916526
N-[(2,4-dimethylphenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3389667
N-[(4-methylphenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3388367
N-(3-acetamido-2-methylphenyl)-2-(2-nitrophenoxy)acetamide
CID 134019256
2-naphthalen-1-yloxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide
CID 3394643
3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 5172590
2-(2-chlorophenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 4990404
2-(2,5-dimethylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 5207867
N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513307
4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4948861

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide?
The IUPAC name of N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide (CID 3390976) is N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide.
What is the SMILES notation for N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide?
The canonical SMILES for N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide is Cc1c(NC(=S)NC(=O)COc2cccc3ccccc23)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide?
The InChIKey is WKKCSIMFFPXHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-13-16(9-5-10-17(13)23(25)26)21-20(28)22-19(24)12-27-18-11-4-7-14-6-2-3-8-15(14)18/h2-11H,12H2,1H3,(H2,21,22,24,28).
What are the key properties of N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide?
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide has a molecular weight of 395.44 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide is sourced from PubChem (CID 3390976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).