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

C16H12Br2Cl2N2O3S — CID 5137130

IUPACN-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C16H12Br2Cl2N2O3S/c1-7(25-13-3-2-8(19)4-12(13)20)15(24)22-16(26)21-9-5-10(17)14(23)11(18)6-9/h2-7,23H,1H3,(H2,21,22,24,26)
InChIKeyXKCWJIYLNFSSJQ-UHFFFAOYSA-N
MW543.06 g/mol
LogP5.50
Rot. Bonds4

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

N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide (PubChem CID 5137130) has the molecular formula C16H12Br2Cl2N2O3S and a molecular weight of 543.06 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
PubChem CID5137130
Molecular FormulaC16H12Br2Cl2N2O3S
Molecular Weight543.06 g/mol
Exact Mass539.83
IUPAC NameN-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C16H12Br2Cl2N2O3S/c1-7(25-13-3-2-8(19)4-12(13)20)15(24)22-16(26)21-9-5-10(17)14(23)11(18)6-9/h2-7,23H,1H3,(H2,21,22,24,26)
InChIKeyXKCWJIYLNFSSJQ-UHFFFAOYSA-N
XLogP5.50
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.06
LogP ≤ 55.50
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'}

Analyze N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide
CID 5181953
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 5241257
N-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide
CID 4204410
2-(2,4-dichlorophenoxy)-N-[(2,4-dimethoxyphenyl)carbamothioyl]propanamide
CID 3988622
(2S)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 42561218
N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 4500273
N-[3-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]furan-2-carboxamide
CID 4274390
2-(2,4-dichlorophenoxy)-N-(2-methylpropylcarbamothioyl)propanamide
CID 3607106
(2R)-2-(2,4-dichlorophenoxy)-N-[[(2-hydroxybenzoyl)amino]carbamothioyl]propanamide
CID 41121207
(2R)-N-[4-(carbamothioylamino)phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 40652778
2-(2,4-dichlorophenoxy)-N-[(4-iodo-2-methylphenyl)carbamothioyl]propanamide
CID 3980932
N-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3368095

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
The IUPAC name of N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide (CID 5137130) is N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide.
What is the SMILES notation for N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
The canonical SMILES for N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)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)propanamide?
The InChIKey is XKCWJIYLNFSSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2Cl2N2O3S/c1-7(25-13-3-2-8(19)4-12(13)20)15(24)22-16(26)21-9-5-10(17)14(23)11(18)6-9/h2-7,23H,1H3,(H2,21,22,24,26).
What are the key properties of N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide has a molecular weight of 543.06 g/mol, XLogP of 5.50, 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)propanamide is sourced from PubChem (CID 5137130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).