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

C15H10Br2Cl2N2O3S — CID 5241257

IUPACN-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C15H10Br2Cl2N2O3S/c16-9-4-8(5-10(17)14(9)23)20-15(25)21-13(22)6-24-12-2-1-7(18)3-11(12)19/h1-5,23H,6H2,(H2,20,21,22,25)
InChIKeyMULOSZISEKZCJX-UHFFFAOYSA-N
MW529.04 g/mol
LogP5.12
Rot. Bonds4

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

N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide (PubChem CID 5241257) has the molecular formula C15H10Br2Cl2N2O3S and a molecular weight of 529.04 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
PubChem CID5241257
Molecular FormulaC15H10Br2Cl2N2O3S
Molecular Weight529.04 g/mol
Exact Mass525.82
IUPAC NameN-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C15H10Br2Cl2N2O3S/c16-9-4-8(5-10(17)14(9)23)20-15(25)21-13(22)6-24-12-2-1-7(18)3-11(12)19/h1-5,23H,6H2,(H2,20,21,22,25)
InChIKeyMULOSZISEKZCJX-UHFFFAOYSA-N
XLogP5.12
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 55.12
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

2-(2-chlorophenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide
CID 5259058
2-(2,4-dichlorophenoxy)-N-(phenylcarbamothioyl)acetamide
CID 4630939
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 19167851
2-chloro-4-[[2-(2,4-dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid
CID 1328323
N-(aminocarbamothioyl)-2-(2,4-dichlorophenoxy)acetamide
CID 134122788
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 5137130
2-(4-chloro-2-methylphenoxy)-N-(3,5-dibromo-4-hydroxyphenyl)acetamide
CID 5119772
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 4630948
2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide
CID 5259055
2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide
CID 3313169
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506243

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide?
The IUPAC name of N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide (CID 5241257) is N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide.
What is the SMILES notation for N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide?
The canonical SMILES for N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide is O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide?
The InChIKey is MULOSZISEKZCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2Cl2N2O3S/c16-9-4-8(5-10(17)14(9)23)20-15(25)21-13(22)6-24-12-2-1-7(18)3-11(12)19/h1-5,23H,6H2,(H2,20,21,22,25).
What are the key properties of N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide?
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide has a molecular weight of 529.04 g/mol, XLogP of 5.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide is sourced from PubChem (CID 5241257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).