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

C22H15BrN6O2S2 — CID 17314306

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

5-(4-bromophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17314306) has the molecular formula C22H15BrN6O2S2 and a molecular weight of 539.44 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
• PubChem CID: 17314306
• Molecular Formula: C22H15BrN6O2S2
• Molecular Weight: 539.44 g/mol
• Exact Mass: 537.99
• IUPAC Name: 5-(4-bromophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
• SMILES: Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)c3ccc(-c4ccc(Br)cc4)o3)nn12
• InChI: InChI=1S/C22H15BrN6O2S2/c1-12-26-27-22-29(12)28-20(33-22)15-4-2-3-5-16(15)24-21(32)25-19(30)18-11-10-17(31-18)13-6-8-14(23)9-7-13/h2-11H,1H3,(H2,24,25,30,32)
• InChIKey: UVOPCGNPXKIOKU-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 97.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.44
LogP ≤ 5	5.31
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 5-(4-bromophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(4-bromophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide (CID 17314306) is 5-(4-bromophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(4-bromophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide is Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)c3ccc(-c4ccc(Br)cc4)o3)nn12.

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

The InChIKey is UVOPCGNPXKIOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN6O2S2/c1-12-26-27-22-29(12)28-20(33-22)15-4-2-3-5-16(15)24-21(32)25-19(30)18-11-10-17(31-18)13-6-8-14(23)9-7-13/h2-11H,1H3,(H2,24,25,30,32).

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

5-(4-bromophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 539.44 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17314306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).