2-naphthalen-1-yloxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide

C19H13Cl3N2O2S — CID 3394643

IUPAC2-naphthalen-1-yloxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide
SMILESO=C(COc1cccc2ccccc12)NC(=S)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C19H13Cl3N2O2S/c20-13-8-15(22)16(9-14(13)21)23-19(27)24-18(25)10-26-17-7-3-5-11-4-1-2-6-12(11)17/h1-9H,10H2,(H2,23,24,25,27)
InChIKeyMEKGCUBIYJJAAU-UHFFFAOYSA-N
MW439.75 g/mol
LogP5.69
Rot. Bonds4

About 2-naphthalen-1-yloxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide

2-naphthalen-1-yloxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide (PubChem CID 3394643) has the molecular formula C19H13Cl3N2O2S and a molecular weight of 439.75 g/mol. Its IUPAC name is 2-naphthalen-1-yloxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-naphthalen-1-yloxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide
PubChem CID3394643
Molecular FormulaC19H13Cl3N2O2S
Molecular Weight439.75 g/mol
Exact Mass437.98
IUPAC Name2-naphthalen-1-yloxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide
SMILESO=C(COc1cccc2ccccc12)NC(=S)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C19H13Cl3N2O2S/c20-13-8-15(22)16(9-14(13)21)23-19(27)24-18(25)10-26-17-7-3-5-11-4-1-2-6-12(11)17/h1-9H,10H2,(H2,23,24,25,27)
InChIKeyMEKGCUBIYJJAAU-UHFFFAOYSA-N
XLogP5.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.75
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 4990404
N-[(2,4-dimethylphenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3389667
N-[(4-methylphenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3388367
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3393533
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3390983
N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513307
2-(4-methylphenoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide
CID 4634338
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3390976
2-(2-chlorophenoxy)-N-(naphthalen-2-ylcarbamothioyl)acetamide
CID 1016441
2-(4-chlorophenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 4632228
N-(3-chlorophenyl)-2-naphthalen-1-yloxyacetamide
CID 954547
2-(2,5-dimethylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 5207867

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yloxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide?
The IUPAC name of 2-naphthalen-1-yloxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide (CID 3394643) is 2-naphthalen-1-yloxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-naphthalen-1-yloxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-naphthalen-1-yloxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide is O=C(COc1cccc2ccccc12)NC(=S)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-naphthalen-1-yloxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide?
The InChIKey is MEKGCUBIYJJAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N2O2S/c20-13-8-15(22)16(9-14(13)21)23-19(27)24-18(25)10-26-17-7-3-5-11-4-1-2-6-12(11)17/h1-9H,10H2,(H2,23,24,25,27).
What are the key properties of 2-naphthalen-1-yloxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide?
2-naphthalen-1-yloxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide has a molecular weight of 439.75 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yloxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide is sourced from PubChem (CID 3394643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).