ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate

C19H19BrN2O4S — CID 3377359

IUPACethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)COc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C19H19BrN2O4S/c1-3-25-18(24)13-4-6-14(7-5-13)21-19(27)22-17(23)11-26-15-8-9-16(20)12(2)10-15/h4-10H,3,11H2,1-2H3,(H2,21,22,23,27)
InChIKeyDHIPCUVBIALNBO-UHFFFAOYSA-N
MW451.34 g/mol
LogP3.83
Rot. Bonds6

About ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate

ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate (PubChem CID 3377359) has the molecular formula C19H19BrN2O4S and a molecular weight of 451.34 g/mol. Its IUPAC name is ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate
PubChem CID3377359
Molecular FormulaC19H19BrN2O4S
Molecular Weight451.34 g/mol
Exact Mass450.02
IUPAC Nameethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)COc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C19H19BrN2O4S/c1-3-25-18(24)13-4-6-14(7-5-13)21-19(27)22-17(23)11-26-15-8-9-16(20)12(2)10-15/h4-10H,3,11H2,1-2H3,(H2,21,22,23,27)
InChIKeyDHIPCUVBIALNBO-UHFFFAOYSA-N
XLogP3.83
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate with MolForge

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Related Compounds

2-(4-bromo-3-methylphenoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide
CID 3378855
2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide
CID 3378849
N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide
CID 1016495
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-3-methylphenoxy)acetamide
CID 3383246
ethyl 4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 4635289
2-(4-bromo-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide
CID 4511455
N-[4-[[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide
CID 3352101
propyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 3361154
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
ethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate
CID 46859887
2-(4-bromo-3-methylphenoxy)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3383244

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate (CID 3377359) is ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC(=O)COc2ccc(Br)c(C)c2)cc1.
What is the InChIKey of ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate?
The InChIKey is DHIPCUVBIALNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4S/c1-3-25-18(24)13-4-6-14(7-5-13)21-19(27)22-17(23)11-26-15-8-9-16(20)12(2)10-15/h4-10H,3,11H2,1-2H3,(H2,21,22,23,27).
What are the key properties of ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate?
ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate has a molecular weight of 451.34 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate is sourced from PubChem (CID 3377359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).