3,5-dibromo-2-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoic acid

C17H14Br2N2O4S — CID 3271843

IUPAC3,5-dibromo-2-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
SMILESCc1cccc(OCC(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)O)c1
InChIInChI=1S/C17H14Br2N2O4S/c1-9-3-2-4-11(5-9)25-8-14(22)20-17(26)21-15-12(16(23)24)6-10(18)7-13(15)19/h2-7H,8H2,1H3,(H,23,24)(H2,20,21,22,26)
InChIKeyXTGWYJVXSOADFE-UHFFFAOYSA-N
MW502.18 g/mol
LogP4.11
Rot. Bonds5

About 3,5-dibromo-2-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoic acid

3,5-dibromo-2-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoic acid (PubChem CID 3271843) has the molecular formula C17H14Br2N2O4S and a molecular weight of 502.18 g/mol. Its IUPAC name is 3,5-dibromo-2-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
PubChem CID3271843
Molecular FormulaC17H14Br2N2O4S
Molecular Weight502.18 g/mol
Exact Mass499.90
IUPAC Name3,5-dibromo-2-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
SMILESCc1cccc(OCC(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)O)c1
InChIInChI=1S/C17H14Br2N2O4S/c1-9-3-2-4-11(5-9)25-8-14(22)20-17(26)21-15-12(16(23)24)6-10(18)7-13(15)19/h2-7H,8H2,1H3,(H,23,24)(H2,20,21,22,26)
InChIKeyXTGWYJVXSOADFE-UHFFFAOYSA-N
XLogP4.11
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.18
LogP ≤ 54.11
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

3,5-dibromo-2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 3271845
3,5-dibromo-2-[(3-methylbenzoyl)carbamothioylamino]benzoic acid
CID 3262482
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 19167845
2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4508285
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 5090214
N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592
2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid
CID 3259914
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 884841
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 920459
2-(3-methylphenoxy)-N-(2-phenylethylcarbamothioyl)acetamide
CID 4659062
3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 3288762
3,5-dibromo-4-[(3-methylbenzoyl)carbamothioylamino]benzoic acid
CID 91688320

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoic acid?
The IUPAC name of 3,5-dibromo-2-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoic acid (CID 3271843) is 3,5-dibromo-2-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 3,5-dibromo-2-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoic acid is Cc1cccc(OCC(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)O)c1.
What is the InChIKey of 3,5-dibromo-2-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoic acid?
The InChIKey is XTGWYJVXSOADFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2N2O4S/c1-9-3-2-4-11(5-9)25-8-14(22)20-17(26)21-15-12(16(23)24)6-10(18)7-13(15)19/h2-7H,8H2,1H3,(H,23,24)(H2,20,21,22,26).
What are the key properties of 3,5-dibromo-2-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoic acid?
3,5-dibromo-2-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoic acid has a molecular weight of 502.18 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 3271843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).