N-[benzyl(methyl)carbamothioyl]-2-(1-bromonaphthalen-2-yl)oxyacetamide

C21H19BrN2O2S — CID 3382204

IUPACN-[benzyl(methyl)carbamothioyl]-2-(1-bromonaphthalen-2-yl)oxyacetamide
SMILESCN(Cc1ccccc1)C(=S)NC(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C21H19BrN2O2S/c1-24(13-15-7-3-2-4-8-15)21(27)23-19(25)14-26-18-12-11-16-9-5-6-10-17(16)20(18)22/h2-12H,13-14H2,1H3,(H,23,25,27)
InChIKeyXXRXJVWWNQNYAV-UHFFFAOYSA-N
MW443.37 g/mol
LogP4.51
Rot. Bonds5

About N-[benzyl(methyl)carbamothioyl]-2-(1-bromonaphthalen-2-yl)oxyacetamide

N-[benzyl(methyl)carbamothioyl]-2-(1-bromonaphthalen-2-yl)oxyacetamide (PubChem CID 3382204) has the molecular formula C21H19BrN2O2S and a molecular weight of 443.37 g/mol. Its IUPAC name is N-[benzyl(methyl)carbamothioyl]-2-(1-bromonaphthalen-2-yl)oxyacetamide.

Molecular Properties

Compound NameN-[benzyl(methyl)carbamothioyl]-2-(1-bromonaphthalen-2-yl)oxyacetamide
PubChem CID3382204
Molecular FormulaC21H19BrN2O2S
Molecular Weight443.37 g/mol
Exact Mass442.04
IUPAC NameN-[benzyl(methyl)carbamothioyl]-2-(1-bromonaphthalen-2-yl)oxyacetamide
SMILESCN(Cc1ccccc1)C(=S)NC(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C21H19BrN2O2S/c1-24(13-15-7-3-2-4-8-15)21(27)23-19(25)14-26-18-12-11-16-9-5-6-10-17(16)20(18)22/h2-12H,13-14H2,1H3,(H,23,25,27)
InChIKeyXXRXJVWWNQNYAV-UHFFFAOYSA-N
XLogP4.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513120
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N,N-dimethylacetamide
CID 37006365
methyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 4779140
methyl 3-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-3-oxopropanoate
CID 28638196
2-(1-bromonaphthalen-2-yl)oxy-N-(butylcarbamoyl)acetamide
CID 9353794
N-(2-acetamidophenyl)-2-(1-bromonaphthalen-2-yl)oxyacetamide
CID 1300372
2-(1-bromonaphthalen-2-yl)oxy-N-(2-methylpropyl)acetamide
CID 7642347
2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-ethylbutanamide
CID 132677459
2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-methylbutanamide
CID 132943226
2-(1-bromonaphthalen-2-yl)oxy-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 37004225
2-(1-bromonaphthalen-2-yl)oxy-N-(2-methoxyphenyl)acetamide
CID 7642319
N'-(benzenesulfonyl)-2-(1-bromonaphthalen-2-yl)oxyacetohydrazide
CID 3387456

Frequently Asked Questions

What is the IUPAC name of N-[benzyl(methyl)carbamothioyl]-2-(1-bromonaphthalen-2-yl)oxyacetamide?
The IUPAC name of N-[benzyl(methyl)carbamothioyl]-2-(1-bromonaphthalen-2-yl)oxyacetamide (CID 3382204) is N-[benzyl(methyl)carbamothioyl]-2-(1-bromonaphthalen-2-yl)oxyacetamide.
What is the SMILES notation for N-[benzyl(methyl)carbamothioyl]-2-(1-bromonaphthalen-2-yl)oxyacetamide?
The canonical SMILES for N-[benzyl(methyl)carbamothioyl]-2-(1-bromonaphthalen-2-yl)oxyacetamide is CN(Cc1ccccc1)C(=S)NC(=O)COc1ccc2ccccc2c1Br.
What is the InChIKey of N-[benzyl(methyl)carbamothioyl]-2-(1-bromonaphthalen-2-yl)oxyacetamide?
The InChIKey is XXRXJVWWNQNYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O2S/c1-24(13-15-7-3-2-4-8-15)21(27)23-19(25)14-26-18-12-11-16-9-5-6-10-17(16)20(18)22/h2-12H,13-14H2,1H3,(H,23,25,27).
What are the key properties of N-[benzyl(methyl)carbamothioyl]-2-(1-bromonaphthalen-2-yl)oxyacetamide?
N-[benzyl(methyl)carbamothioyl]-2-(1-bromonaphthalen-2-yl)oxyacetamide has a molecular weight of 443.37 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[benzyl(methyl)carbamothioyl]-2-(1-bromonaphthalen-2-yl)oxyacetamide is sourced from PubChem (CID 3382204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).