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

C19H14BrClN6OS2 — CID 17314215

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

5-bromo-2-chloro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide (PubChem CID 17314215) has the molecular formula C19H14BrClN6OS2 and a molecular weight of 521.85 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-chloro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide
• PubChem CID: 17314215
• Molecular Formula: C19H14BrClN6OS2
• Molecular Weight: 521.85 g/mol
• Exact Mass: 519.95
• IUPAC Name: 5-bromo-2-chloro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide
• SMILES: Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cc(Br)ccc4Cl)cc3)nn12
• InChI: InChI=1S/C19H14BrClN6OS2/c1-10-24-25-19-27(10)26-17(30-19)12-4-2-11(3-5-12)9-22-18(29)23-16(28)14-8-13(20)6-7-15(14)21/h2-8H,9H2,1H3,(H2,22,23,28,29)
• InChIKey: NMWAJQWIYXOJEO-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.85
LogP ≤ 5	4.38
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-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide?

The IUPAC name of 5-bromo-2-chloro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide (CID 17314215) is 5-bromo-2-chloro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide.

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

The canonical SMILES for 5-bromo-2-chloro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide is Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cc(Br)ccc4Cl)cc3)nn12.

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

The InChIKey is NMWAJQWIYXOJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN6OS2/c1-10-24-25-19-27(10)26-17(30-19)12-4-2-11(3-5-12)9-22-18(29)23-16(28)14-8-13(20)6-7-15(14)21/h2-8H,9H2,1H3,(H2,22,23,28,29).

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

5-bromo-2-chloro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide has a molecular weight of 521.85 g/mol, XLogP of 4.38, 4 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-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide is sourced from PubChem (CID 17314215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).