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

C21H23BrN2O3S — CID 5118567

IUPACN-[(4-acetylphenyl)carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCC(=O)c1ccc(NC(=S)NC(=O)COc2cc(C)c(Br)cc2C(C)C)cc1
InChIInChI=1S/C21H23BrN2O3S/c1-12(2)17-10-18(22)13(3)9-19(17)27-11-20(26)24-21(28)23-16-7-5-15(6-8-16)14(4)25/h5-10,12H,11H2,1-4H3,(H2,23,24,26,28)
InChIKeyRURSRCFVSQETGV-UHFFFAOYSA-N
MW463.40 g/mol
LogP4.98
Rot. Bonds6

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

N-[(4-acetylphenyl)carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide (PubChem CID 5118567) has the molecular formula C21H23BrN2O3S and a molecular weight of 463.40 g/mol. Its IUPAC name is N-[(4-acetylphenyl)carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(4-acetylphenyl)carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide
PubChem CID5118567
Molecular FormulaC21H23BrN2O3S
Molecular Weight463.40 g/mol
Exact Mass462.06
IUPAC NameN-[(4-acetylphenyl)carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCC(=O)c1ccc(NC(=S)NC(=O)COc2cc(C)c(Br)cc2C(C)C)cc1
InChIInChI=1S/C21H23BrN2O3S/c1-12(2)17-10-18(22)13(3)9-19(17)27-11-20(26)24-21(28)23-16-7-5-15(6-8-16)14(4)25/h5-10,12H,11H2,1-4H3,(H2,23,24,26,28)
InChIKeyRURSRCFVSQETGV-UHFFFAOYSA-N
XLogP4.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 54.98
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

2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide
CID 5118754
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide
CID 5118752
methyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 1013614
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(4-ethoxyphenyl)acetamide
CID 3280740
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-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 5181717
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-(4-butoxyphenyl)acetamide
CID 19201698
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 5181933
methyl 4-[[2-(2-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoate
CID 19188236
N-[(4-acetamidophenyl)carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide
CID 3288534
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(3-fluorophenyl)acetamide
CID 19202062

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetylphenyl)carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[(4-acetylphenyl)carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide (CID 5118567) is N-[(4-acetylphenyl)carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[(4-acetylphenyl)carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[(4-acetylphenyl)carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide is CC(=O)c1ccc(NC(=S)NC(=O)COc2cc(C)c(Br)cc2C(C)C)cc1.
What is the InChIKey of N-[(4-acetylphenyl)carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide?
The InChIKey is RURSRCFVSQETGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3S/c1-12(2)17-10-18(22)13(3)9-19(17)27-11-20(26)24-21(28)23-16-7-5-15(6-8-16)14(4)25/h5-10,12H,11H2,1-4H3,(H2,23,24,26,28).
What are the key properties of N-[(4-acetylphenyl)carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide?
N-[(4-acetylphenyl)carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide has a molecular weight of 463.40 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetylphenyl)carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 5118567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).