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

C20H16Br2N6O2S2 — CID 3628487

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

3,5-dibromo-2-methoxy-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (PubChem CID 3628487) has the molecular formula C20H16Br2N6O2S2 and a molecular weight of 596.33 g/mol. Its IUPAC name is 3,5-dibromo-2-methoxy-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: 3,5-dibromo-2-methoxy-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
• PubChem CID: 3628487
• Molecular Formula: C20H16Br2N6O2S2
• Molecular Weight: 596.33 g/mol
• Exact Mass: 593.91
• IUPAC Name: 3,5-dibromo-2-methoxy-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
• SMILES: COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1cc(-c2nn3c(C)nnc3s2)ccc1C
• InChI: InChI=1S/C20H16Br2N6O2S2/c1-9-4-5-11(18-27-28-10(2)25-26-20(28)32-18)6-15(9)23-19(31)24-17(29)13-7-12(21)8-14(22)16(13)30-3/h4-8H,1-3H3,(H2,23,24,29,31)
• InChIKey: ODOHNQQAPYYDLM-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 93.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.33
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-methoxy-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 3,5-dibromo-2-methoxy-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (CID 3628487) is 3,5-dibromo-2-methoxy-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 3,5-dibromo-2-methoxy-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 3,5-dibromo-2-methoxy-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide is COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1cc(-c2nn3c(C)nnc3s2)ccc1C.

What is the InChIKey of 3,5-dibromo-2-methoxy-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 ODOHNQQAPYYDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2N6O2S2/c1-9-4-5-11(18-27-28-10(2)25-26-20(28)32-18)6-15(9)23-19(31)24-17(29)13-7-12(21)8-14(22)16(13)30-3/h4-8H,1-3H3,(H2,23,24,29,31).

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

3,5-dibromo-2-methoxy-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 596.33 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dibromo-2-methoxy-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 3628487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).