5-bromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid

C20H21BrN2O4S — CID 4514200

IUPAC5-bromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid
SMILESCC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C20H21BrN2O4S/c1-20(2,3)12-4-7-14(8-5-12)27-11-17(24)23-19(28)22-16-9-6-13(21)10-15(16)18(25)26/h4-10H,11H2,1-3H3,(H,25,26)(H2,22,23,24,28)
InChIKeyHPHLTRGQYJBGFU-UHFFFAOYSA-N
MW465.37 g/mol
LogP4.34
Rot. Bonds5

About 5-bromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid

5-bromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid (PubChem CID 4514200) has the molecular formula C20H21BrN2O4S and a molecular weight of 465.37 g/mol. Its IUPAC name is 5-bromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid
PubChem CID4514200
Molecular FormulaC20H21BrN2O4S
Molecular Weight465.37 g/mol
Exact Mass464.04
IUPAC Name5-bromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid
SMILESCC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C20H21BrN2O4S/c1-20(2,3)12-4-7-14(8-5-12)27-11-17(24)23-19(28)22-16-9-6-13(21)10-15(16)18(25)26/h4-10H,11H2,1-3H3,(H,25,26)(H2,22,23,24,28)
InChIKeyHPHLTRGQYJBGFU-UHFFFAOYSA-N
XLogP4.34
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 54.34
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

2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 5118088
5-bromo-2-[(4-propoxybenzoyl)carbamothioylamino]benzoic acid
CID 4513562
2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide
CID 5259055
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(4-tert-butylphenoxy)acetamide
CID 5090220
2-[[2-(4-bromophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 3342560
N-(4-bromo-2-iodophenyl)-2-(4-tert-butylphenoxy)acetamide
CID 3872466
3,5-dibromo-2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 3271845
2-[[2-(4-bromophenoxy)acetyl]amino]-5-chlorobenzoic acid
CID 1026108
N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide
CID 1016462
5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
CID 1305042
N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide
CID 4512219
2-(4-bromophenoxy)-N-[(2-ethoxyphenyl)carbamothioyl]acetamide
CID 21212223

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid (CID 4514200) is 5-bromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid is CC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)cc1.
What is the InChIKey of 5-bromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid?
The InChIKey is HPHLTRGQYJBGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4S/c1-20(2,3)12-4-7-14(8-5-12)27-11-17(24)23-19(28)22-16-9-6-13(21)10-15(16)18(25)26/h4-10H,11H2,1-3H3,(H,25,26)(H2,22,23,24,28).
What are the key properties of 5-bromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid?
5-bromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid has a molecular weight of 465.37 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 4514200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).