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

C23H17BrN6O2S2 — CID 4021489

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

5-(4-bromophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 4021489) has the molecular formula C23H17BrN6O2S2 and a molecular weight of 553.47 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[[4-(3-ethyl-[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-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
• PubChem CID: 4021489
• Molecular Formula: C23H17BrN6O2S2
• Molecular Weight: 553.47 g/mol
• Exact Mass: 552.00
• IUPAC Name: 5-(4-bromophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
• SMILES: CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc(-c5ccc(Br)cc5)o4)cc3)nn12
• InChI: InChI=1S/C23H17BrN6O2S2/c1-2-19-27-28-23-30(19)29-21(34-23)14-5-9-16(10-6-14)25-22(33)26-20(31)18-12-11-17(32-18)13-3-7-15(24)8-4-13/h3-12H,2H2,1H3,(H2,25,26,31,33)
• InChIKey: WMHOCPXWEDWVCL-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 97.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.47
LogP ≤ 5	5.56
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-[[4-(3-ethyl-[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-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide (CID 4021489) is 5-(4-bromophenyl)-N-[[4-(3-ethyl-[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-[[4-(3-ethyl-[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-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide is CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc(-c5ccc(Br)cc5)o4)cc3)nn12.

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

The InChIKey is WMHOCPXWEDWVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN6O2S2/c1-2-19-27-28-23-30(19)29-21(34-23)14-5-9-16(10-6-14)25-22(33)26-20(31)18-12-11-17(32-18)13-3-7-15(24)8-4-13/h3-12H,2H2,1H3,(H2,25,26,31,33).

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

5-(4-bromophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 553.47 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 4021489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).