5-bromo-2-chloro-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide

C18H12BrClN6OS2 — CID 3932323

About 5-bromo-2-chloro-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide

5-bromo-2-chloro-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (PubChem CID 3932323) has the molecular formula C18H12BrClN6OS2 and a molecular weight of 507.83 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-chloro-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
• PubChem CID: 3932323
• Molecular Formula: C18H12BrClN6OS2
• Molecular Weight: 507.83 g/mol
• Exact Mass: 505.94
• IUPAC Name: 5-bromo-2-chloro-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
• SMILES: Cc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4cc(Br)ccc4Cl)c3)nn12
• InChI: InChI=1S/C18H12BrClN6OS2/c1-9-23-24-18-26(9)25-16(29-18)10-3-2-4-12(7-10)21-17(28)22-15(27)13-8-11(19)5-6-14(13)20/h2-8H,1H3,(H2,21,22,27,28)
• InChIKey: MKGSQJFPCOLCER-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.83
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?

The IUPAC name of 5-bromo-2-chloro-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (CID 3932323) is 5-bromo-2-chloro-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide.

What is the SMILES notation for 5-bromo-2-chloro-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?

The canonical SMILES for 5-bromo-2-chloro-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide is Cc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4cc(Br)ccc4Cl)c3)nn12.

What is the InChIKey of 5-bromo-2-chloro-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?

The InChIKey is MKGSQJFPCOLCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClN6OS2/c1-9-23-24-18-26(9)25-16(29-18)10-3-2-4-12(7-10)21-17(28)22-15(27)13-8-11(19)5-6-14(13)20/h2-8H,1H3,(H2,21,22,27,28).

What are the key properties of 5-bromo-2-chloro-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?

5-bromo-2-chloro-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 507.83 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-chloro-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3932323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).