2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide

C19H20Br2N2O3S — CID 5259055

IUPAC2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1
InChIInChI=1S/C19H20Br2N2O3S/c1-19(2,3)11-4-6-13(7-5-11)26-10-16(24)23-18(27)22-12-8-14(20)17(25)15(21)9-12/h4-9,25H,10H2,1-3H3,(H2,22,23,24,27)
InChIKeyHFQYIUVWTOXAPW-UHFFFAOYSA-N
MW516.26 g/mol
LogP5.11
Rot. Bonds4

About 2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide

2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide (PubChem CID 5259055) has the molecular formula C19H20Br2N2O3S and a molecular weight of 516.26 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide
PubChem CID5259055
Molecular FormulaC19H20Br2N2O3S
Molecular Weight516.26 g/mol
Exact Mass513.96
IUPAC Name2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1
InChIInChI=1S/C19H20Br2N2O3S/c1-19(2,3)11-4-6-13(7-5-11)26-10-16(24)23-18(27)22-12-8-14(20)17(25)15(21)9-12/h4-9,25H,10H2,1-3H3,(H2,22,23,24,27)
InChIKeyHFQYIUVWTOXAPW-UHFFFAOYSA-N
XLogP5.11
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.26
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(4-tert-butylphenoxy)acetamide
CID 5090220
2-(4-tert-butylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
CID 5118089
5-bromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 4514200
2-(2-chlorophenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide
CID 5259058
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 5241257
2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 5118088
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17114635
5-[[2-(4-tert-butylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7317544
N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide
CID 1016462
N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide
CID 4512219
2-(4-tert-butylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
CID 5170367
2-(4-tert-butylphenoxy)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 135643849

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide (CID 5259055) is 2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide is CC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide?
The InChIKey is HFQYIUVWTOXAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br2N2O3S/c1-19(2,3)11-4-6-13(7-5-11)26-10-16(24)23-18(27)22-12-8-14(20)17(25)15(21)9-12/h4-9,25H,10H2,1-3H3,(H2,22,23,24,27).
What are the key properties of 2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide?
2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide has a molecular weight of 516.26 g/mol, XLogP of 5.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 5259055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).