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

C19H15BrN6OS2 — CID 4019988

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

2-bromo-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (PubChem CID 4019988) has the molecular formula C19H15BrN6OS2 and a molecular weight of 487.41 g/mol. Its IUPAC name is 2-bromo-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
• PubChem CID: 4019988
• Molecular Formula: C19H15BrN6OS2
• Molecular Weight: 487.41 g/mol
• Exact Mass: 485.99
• IUPAC Name: 2-bromo-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
• SMILES: Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=S)NC(=O)c1ccccc1Br
• InChI: InChI=1S/C19H15BrN6OS2/c1-10-7-8-12(17-25-26-11(2)23-24-19(26)29-17)9-15(10)21-18(28)22-16(27)13-5-3-4-6-14(13)20/h3-9H,1-2H3,(H2,21,22,27,28)
• InChIKey: WMEGFSJUKQZIJA-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.41
LogP ≤ 5	4.36
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 2-bromo-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?

The IUPAC name of 2-bromo-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (CID 4019988) is 2-bromo-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide.

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

The canonical SMILES for 2-bromo-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide is Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=S)NC(=O)c1ccccc1Br.

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

The InChIKey is WMEGFSJUKQZIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN6OS2/c1-10-7-8-12(17-25-26-11(2)23-24-19(26)29-17)9-15(10)21-18(28)22-16(27)13-5-3-4-6-14(13)20/h3-9H,1-2H3,(H2,21,22,27,28).

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

2-bromo-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 487.41 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4019988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).