3-bromo-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]benzamide

C14H9BrCl2N2O2S — CID 3260684

IUPAC3-bromo-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1cccc(Br)c1
InChIInChI=1S/C14H9BrCl2N2O2S/c15-8-3-1-2-7(4-8)13(21)19-14(22)18-9-5-10(16)12(20)11(17)6-9/h1-6,20H,(H2,18,19,21,22)
InChIKeyGHSPYBQKWHFQHG-UHFFFAOYSA-N
MW420.12 g/mol
LogP4.59
Rot. Bonds2

About 3-bromo-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]benzamide

3-bromo-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]benzamide (PubChem CID 3260684) has the molecular formula C14H9BrCl2N2O2S and a molecular weight of 420.12 g/mol. Its IUPAC name is 3-bromo-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]benzamide
PubChem CID3260684
Molecular FormulaC14H9BrCl2N2O2S
Molecular Weight420.12 g/mol
Exact Mass417.89
IUPAC Name3-bromo-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1cccc(Br)c1
InChIInChI=1S/C14H9BrCl2N2O2S/c15-8-3-1-2-7(4-8)13(21)19-14(22)18-9-5-10(16)12(20)11(17)6-9/h1-6,20H,(H2,18,19,21,22)
InChIKeyGHSPYBQKWHFQHG-UHFFFAOYSA-N
XLogP4.59
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.12
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide
CID 17116163
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
3-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 4504881
N-[(4-bromo-3-chlorophenyl)carbamothioyl]benzamide
CID 2731170
3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791512
3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide
CID 22779598
3-bromo-N-[(2-chlorophenyl)methylcarbamothioyl]benzamide
CID 54791604
3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791485
3-bromo-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791692
2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide
CID 5254364
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5146034
3-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1276210

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]benzamide (CID 3260684) is 3-bromo-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]benzamide?
The InChIKey is GHSPYBQKWHFQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2N2O2S/c15-8-3-1-2-7(4-8)13(21)19-14(22)18-9-5-10(16)12(20)11(17)6-9/h1-6,20H,(H2,18,19,21,22).
What are the key properties of 3-bromo-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]benzamide?
3-bromo-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]benzamide has a molecular weight of 420.12 g/mol, XLogP of 4.59, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 3260684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).