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

C25H28N6O4S2 — CID 3579087

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

3,4,5-triethoxy-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (PubChem CID 3579087) has the molecular formula C25H28N6O4S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 3,4,5-triethoxy-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: 3,4,5-triethoxy-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
• PubChem CID: 3579087
• Molecular Formula: C25H28N6O4S2
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.16
• IUPAC Name: 3,4,5-triethoxy-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
• SMILES: CCOc1cc(C(=O)NC(=S)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc(OCC)c1OCC
• InChI: InChI=1S/C25H28N6O4S2/c1-6-33-19-12-17(13-20(34-7-2)21(19)35-8-3)22(32)27-24(36)26-18-11-16(10-9-14(18)4)23-30-31-15(5)28-29-25(31)37-23/h9-13H,6-8H2,1-5H3,(H2,26,27,32,36)
• InChIKey: QEIXTIINCXMFCD-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 111.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-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 3,4,5-triethoxy-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (CID 3579087) is 3,4,5-triethoxy-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 3,4,5-triethoxy-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 3,4,5-triethoxy-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide is CCOc1cc(C(=O)NC(=S)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc(OCC)c1OCC.

What is the InChIKey of 3,4,5-triethoxy-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 QEIXTIINCXMFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4S2/c1-6-33-19-12-17(13-20(34-7-2)21(19)35-8-3)22(32)27-24(36)26-18-11-16(10-9-14(18)4)23-30-31-15(5)28-29-25(31)37-23/h9-13H,6-8H2,1-5H3,(H2,26,27,32,36).

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

3,4,5-triethoxy-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 540.67 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-triethoxy-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 3579087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).