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

C20H20BrN3O2S — CID 5118754

IUPAC2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide
SMILESCc1cc(OCC(=O)NC(=S)Nc2ccc(C#N)cc2)c(C(C)C)cc1Br
InChIInChI=1S/C20H20BrN3O2S/c1-12(2)16-9-17(21)13(3)8-18(16)26-11-19(25)24-20(27)23-15-6-4-14(10-22)5-7-15/h4-9,12H,11H2,1-3H3,(H2,23,24,25,27)
InChIKeyHLSYLEGVZKSVAB-UHFFFAOYSA-N
MW446.37 g/mol
LogP4.64
Rot. Bonds5

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

2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide (PubChem CID 5118754) has the molecular formula C20H20BrN3O2S and a molecular weight of 446.37 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide
PubChem CID5118754
Molecular FormulaC20H20BrN3O2S
Molecular Weight446.37 g/mol
Exact Mass445.05
IUPAC Name2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide
SMILESCc1cc(OCC(=O)NC(=S)Nc2ccc(C#N)cc2)c(C(C)C)cc1Br
InChIInChI=1S/C20H20BrN3O2S/c1-12(2)16-9-17(21)13(3)8-18(16)26-11-19(25)24-20(27)23-15-6-4-14(10-22)5-7-15/h4-9,12H,11H2,1-3H3,(H2,23,24,25,27)
InChIKeyHLSYLEGVZKSVAB-UHFFFAOYSA-N
XLogP4.64
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 54.64
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-phenoxyphenyl)carbamothioyl]acetamide
CID 5118752
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(4-ethoxyphenyl)acetamide
CID 3280740
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
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(4-butoxyphenyl)acetamide
CID 19201698
2-(4-bromophenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide
CID 3340919
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 5181717
N-(4-cyanophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 921044
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(3-chloro-4-methylphenyl)acetamide
CID 19202385
4-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688418
2-(2-bromo-4-methylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
CID 3291333

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide (CID 5118754) is 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide is Cc1cc(OCC(=O)NC(=S)Nc2ccc(C#N)cc2)c(C(C)C)cc1Br.
What is the InChIKey of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide?
The InChIKey is HLSYLEGVZKSVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2S/c1-12(2)16-9-17(21)13(3)8-18(16)26-11-19(25)24-20(27)23-15-6-4-14(10-22)5-7-15/h4-9,12H,11H2,1-3H3,(H2,23,24,25,27).
What are the key properties of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide?
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide has a molecular weight of 446.37 g/mol, XLogP of 4.64, 5 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-cyanophenyl)carbamothioyl]acetamide is sourced from PubChem (CID 5118754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).