2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide

C25H25BrN2O3S — CID 5118752

IUPAC2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide
SMILESCc1cc(OCC(=O)NC(=S)Nc2ccc(Oc3ccccc3)cc2)c(C(C)C)cc1Br
InChIInChI=1S/C25H25BrN2O3S/c1-16(2)21-14-22(26)17(3)13-23(21)30-15-24(29)28-25(32)27-18-9-11-20(12-10-18)31-19-7-5-4-6-8-19/h4-14,16H,15H2,1-3H3,(H2,27,28,29,32)
InChIKeyTXABQIVXEFKAOR-UHFFFAOYSA-N
MW513.46 g/mol
LogP6.57
Rot. Bonds7

About 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide

2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide (PubChem CID 5118752) has the molecular formula C25H25BrN2O3S and a molecular weight of 513.46 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide
PubChem CID5118752
Molecular FormulaC25H25BrN2O3S
Molecular Weight513.46 g/mol
Exact Mass512.08
IUPAC Name2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide
SMILESCc1cc(OCC(=O)NC(=S)Nc2ccc(Oc3ccccc3)cc2)c(C(C)C)cc1Br
InChIInChI=1S/C25H25BrN2O3S/c1-16(2)21-14-22(26)17(3)13-23(21)30-15-24(29)28-25(32)27-18-9-11-20(12-10-18)31-19-7-5-4-6-8-19/h4-14,16H,15H2,1-3H3,(H2,27,28,29,32)
InChIKeyTXABQIVXEFKAOR-UHFFFAOYSA-N
XLogP6.57
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.46
LogP ≤ 56.57
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

N-[(4-acetylphenyl)carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5118567
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide
CID 5118754
2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide
CID 3378849
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(4-ethoxyphenyl)acetamide
CID 3280740
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 5181717
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(4-butoxyphenyl)acetamide
CID 19201698
methyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 1013614
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5179070
N-[(4-phenylmethoxyphenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 19188229
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(1-phenylethyl)acetamide
CID 2792510
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(3-chloro-4-methylphenyl)acetamide
CID 19202385
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(3-fluorophenyl)acetamide
CID 19202062

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide (CID 5118752) is 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide is Cc1cc(OCC(=O)NC(=S)Nc2ccc(Oc3ccccc3)cc2)c(C(C)C)cc1Br.
What is the InChIKey of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide?
The InChIKey is TXABQIVXEFKAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O3S/c1-16(2)21-14-22(26)17(3)13-23(21)30-15-24(29)28-25(32)27-18-9-11-20(12-10-18)31-19-7-5-4-6-8-19/h4-14,16H,15H2,1-3H3,(H2,27,28,29,32).
What are the key properties of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide?
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide has a molecular weight of 513.46 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 5118752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).