2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide

C22H19BrN2O3S — CID 3378849

IUPAC2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide
SMILESCc1cc(OCC(=O)NC(=S)Nc2ccc(Oc3ccccc3)cc2)ccc1Br
InChIInChI=1S/C22H19BrN2O3S/c1-15-13-19(11-12-20(15)23)27-14-21(26)25-22(29)24-16-7-9-18(10-8-16)28-17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H2,24,25,26,29)
InChIKeyIVFHZMDHHUZVAG-UHFFFAOYSA-N
MW471.38 g/mol
LogP5.44
Rot. Bonds6

About 2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide

2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide (PubChem CID 3378849) has the molecular formula C22H19BrN2O3S and a molecular weight of 471.38 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide
PubChem CID3378849
Molecular FormulaC22H19BrN2O3S
Molecular Weight471.38 g/mol
Exact Mass470.03
IUPAC Name2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide
SMILESCc1cc(OCC(=O)NC(=S)Nc2ccc(Oc3ccccc3)cc2)ccc1Br
InChIInChI=1S/C22H19BrN2O3S/c1-15-13-19(11-12-20(15)23)27-14-21(26)25-22(29)24-16-7-9-18(10-8-16)28-17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H2,24,25,26,29)
InChIKeyIVFHZMDHHUZVAG-UHFFFAOYSA-N
XLogP5.44
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.38
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide
CID 4511455
2-(4-bromo-3-methylphenoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide
CID 3378855
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide
CID 5118752
ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 3377359
N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide
CID 1016495
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-3-methylphenoxy)acetamide
CID 3383246
2-(4-bromo-3-methylphenoxy)-N-(4-methoxyphenyl)acetamide
CID 1010190
2-(4-bromo-3-methylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3383248
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922762
2-(4-bromo-3-methylphenoxy)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3383244
N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592
methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 692113

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide (CID 3378849) is 2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide is Cc1cc(OCC(=O)NC(=S)Nc2ccc(Oc3ccccc3)cc2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide?
The InChIKey is IVFHZMDHHUZVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O3S/c1-15-13-19(11-12-20(15)23)27-14-21(26)25-22(29)24-16-7-9-18(10-8-16)28-17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H2,24,25,26,29).
What are the key properties of 2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide?
2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide has a molecular weight of 471.38 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 3378849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).