N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide

C19H15N3O5S — CID 3390983

IUPACN-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
SMILESO=C(COc1cccc2ccccc12)NC(=S)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C19H15N3O5S/c23-16-10-13(22(25)26)8-9-15(16)20-19(28)21-18(24)11-27-17-7-3-5-12-4-1-2-6-14(12)17/h1-10,23H,11H2,(H2,20,21,24,28)
InChIKeyVLGDKRSATIWCLA-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.35
Rot. Bonds5

About N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide

N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide (PubChem CID 3390983) has the molecular formula C19H15N3O5S and a molecular weight of 397.41 g/mol. Its IUPAC name is N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide.

Molecular Properties

Compound NameN-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
PubChem CID3390983
Molecular FormulaC19H15N3O5S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC NameN-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
SMILESO=C(COc1cccc2ccccc12)NC(=S)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C19H15N3O5S/c23-16-10-13(22(25)26)8-9-15(16)20-19(28)21-18(24)11-27-17-7-3-5-12-4-1-2-6-14(12)17/h1-10,23H,11H2,(H2,20,21,24,28)
InChIKeyVLGDKRSATIWCLA-UHFFFAOYSA-N
XLogP3.35
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3390976
N-[(2,4-dimethylphenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3389667
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide
CID 4629121
2-naphthalen-1-yloxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide
CID 3394643
2-(2-chlorophenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 4990404
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 19188306
2-(2-methoxyphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 3321407
N'-(2-naphthalen-1-yloxyacetyl)-3,5-dinitrobenzohydrazide
CID 3267740
N-[(4-methylphenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3388367
2-(2,5-dimethylphenoxy)-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]acetamide
CID 19188033
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4634805
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3393533

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide?
The IUPAC name of N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide (CID 3390983) is N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide.
What is the SMILES notation for N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide?
The canonical SMILES for N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide is O=C(COc1cccc2ccccc12)NC(=S)Nc1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide?
The InChIKey is VLGDKRSATIWCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5S/c23-16-10-13(22(25)26)8-9-15(16)20-19(28)21-18(24)11-27-17-7-3-5-12-4-1-2-6-14(12)17/h1-10,23H,11H2,(H2,20,21,24,28).
What are the key properties of N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide?
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide has a molecular weight of 397.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide is sourced from PubChem (CID 3390983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).