N-[4-(acetylcarbamothioylamino)phenyl]-2-naphthalen-2-yloxyacetamide

C21H19N3O3S — CID 5229884

IUPACN-[4-(acetylcarbamothioylamino)phenyl]-2-naphthalen-2-yloxyacetamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H19N3O3S/c1-14(25)22-21(28)24-18-9-7-17(8-10-18)23-20(26)13-27-19-11-6-15-4-2-3-5-16(15)12-19/h2-12H,13H2,1H3,(H,23,26)(H2,22,24,25,28)
InChIKeyLAXMNYKGXAPLBP-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.69
Rot. Bonds5

About N-[4-(acetylcarbamothioylamino)phenyl]-2-naphthalen-2-yloxyacetamide

N-[4-(acetylcarbamothioylamino)phenyl]-2-naphthalen-2-yloxyacetamide (PubChem CID 5229884) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[4-(acetylcarbamothioylamino)phenyl]-2-naphthalen-2-yloxyacetamide.

Molecular Properties

Compound NameN-[4-(acetylcarbamothioylamino)phenyl]-2-naphthalen-2-yloxyacetamide
PubChem CID5229884
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-[4-(acetylcarbamothioylamino)phenyl]-2-naphthalen-2-yloxyacetamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H19N3O3S/c1-14(25)22-21(28)24-18-9-7-17(8-10-18)23-20(26)13-27-19-11-6-15-4-2-3-5-16(15)12-19/h2-12H,13H2,1H3,(H,23,26)(H2,22,24,25,28)
InChIKeyLAXMNYKGXAPLBP-UHFFFAOYSA-N
XLogP3.69
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-naphthalen-2-yl-2-naphthalen-2-yloxyacetamide
CID 879369
1-(4-fluorophenyl)-3-[(2-naphthalen-2-yloxyacetyl)amino]thiourea
CID 3490888
N-[4-(carbamoylamino)phenyl]-2-naphthalen-2-yloxyacetamide
CID 33152788
N-(3-acetamido-4-methylphenyl)-2-naphthalen-2-yloxyacetamide
CID 54777087
2-naphthalen-2-yloxy-N-pyridin-4-ylacetamide
CID 823638
2-naphthalen-2-yloxy-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1370829
2-naphthalen-2-yloxy-N-(4-phenylmethoxyphenyl)acetamide
CID 1352449
N-[4-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethoxy]phenyl]acetamide
CID 3073648
2-(6-bromonaphthalen-2-yl)oxy-N-naphthalen-2-ylacetamide
CID 7786811
2-[3-[2-(4-methoxyanilino)-2-oxoethoxy]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 71417144
N-[3-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]propanamide
CID 807123
2-(4-acetamidophenoxy)-N-(4-acetamidophenyl)acetamide
CID 7203623

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-2-naphthalen-2-yloxyacetamide?
The IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-2-naphthalen-2-yloxyacetamide (CID 5229884) is N-[4-(acetylcarbamothioylamino)phenyl]-2-naphthalen-2-yloxyacetamide.
What is the SMILES notation for N-[4-(acetylcarbamothioylamino)phenyl]-2-naphthalen-2-yloxyacetamide?
The canonical SMILES for N-[4-(acetylcarbamothioylamino)phenyl]-2-naphthalen-2-yloxyacetamide is CC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccc3ccccc3c2)cc1.
What is the InChIKey of N-[4-(acetylcarbamothioylamino)phenyl]-2-naphthalen-2-yloxyacetamide?
The InChIKey is LAXMNYKGXAPLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-14(25)22-21(28)24-18-9-7-17(8-10-18)23-20(26)13-27-19-11-6-15-4-2-3-5-16(15)12-19/h2-12H,13H2,1H3,(H,23,26)(H2,22,24,25,28).
What are the key properties of N-[4-(acetylcarbamothioylamino)phenyl]-2-naphthalen-2-yloxyacetamide?
N-[4-(acetylcarbamothioylamino)phenyl]-2-naphthalen-2-yloxyacetamide has a molecular weight of 393.47 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylcarbamothioylamino)phenyl]-2-naphthalen-2-yloxyacetamide is sourced from PubChem (CID 5229884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).