4-bromo-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide

C11H8BrN3OS2 — CID 954588

IUPAC4-bromo-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1nccs1)c1ccc(Br)cc1
InChIInChI=1S/C11H8BrN3OS2/c12-8-3-1-7(2-4-8)9(16)14-10(17)15-11-13-5-6-18-11/h1-6H,(H2,13,14,15,16,17)
InChIKeyWIBJXIJFGINJER-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.03
Rot. Bonds2

About 4-bromo-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide

4-bromo-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide (PubChem CID 954588) has the molecular formula C11H8BrN3OS2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 4-bromo-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide
PubChem CID954588
Molecular FormulaC11H8BrN3OS2
Molecular Weight342.24 g/mol
Exact Mass340.93
IUPAC Name4-bromo-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1nccs1)c1ccc(Br)cc1
InChIInChI=1S/C11H8BrN3OS2/c12-8-3-1-7(2-4-8)9(16)14-10(17)15-11-13-5-6-18-11/h1-6H,(H2,13,14,15,16,17)
InChIKeyWIBJXIJFGINJER-UHFFFAOYSA-N
XLogP3.03
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide?
The IUPAC name of 4-bromo-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide (CID 954588) is 4-bromo-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide.
What is the SMILES notation for 4-bromo-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide?
The canonical SMILES for 4-bromo-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide is O=C(NC(=S)Nc1nccs1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide?
The InChIKey is WIBJXIJFGINJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3OS2/c12-8-3-1-7(2-4-8)9(16)14-10(17)15-11-13-5-6-18-11/h1-6H,(H2,13,14,15,16,17).
What are the key properties of 4-bromo-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide?
4-bromo-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide has a molecular weight of 342.24 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,3-thiazol-2-ylcarbamothioyl)benzamide is sourced from PubChem (CID 954588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).