N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-iodobenzamide

C20H17IN6OS2 — CID 17314236

About N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-iodobenzamide

N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-iodobenzamide (PubChem CID 17314236) has the molecular formula C20H17IN6OS2 and a molecular weight of 548.44 g/mol. Its IUPAC name is N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-iodobenzamide.

Molecular Properties

• Compound Name: N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-iodobenzamide
• PubChem CID: 17314236
• Molecular Formula: C20H17IN6OS2
• Molecular Weight: 548.44 g/mol
• Exact Mass: 547.99
• IUPAC Name: N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-iodobenzamide
• SMILES: CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc(I)cc4)c(C)c3)nn12
• InChI: InChI=1S/C20H17IN6OS2/c1-3-16-24-25-20-27(16)26-18(30-20)13-6-9-15(11(2)10-13)22-19(29)23-17(28)12-4-7-14(21)8-5-12/h4-10H,3H2,1-2H3,(H2,22,23,28,29)
• InChIKey: YXAUMFPJNUYNEQ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.44
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-iodobenzamide?

The IUPAC name of N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-iodobenzamide (CID 17314236) is N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-iodobenzamide.

What is the SMILES notation for N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-iodobenzamide?

The canonical SMILES for N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-iodobenzamide is CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc(I)cc4)c(C)c3)nn12.

What is the InChIKey of N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-iodobenzamide?

The InChIKey is YXAUMFPJNUYNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17IN6OS2/c1-3-16-24-25-20-27(16)26-18(30-20)13-6-9-15(11(2)10-13)22-19(29)23-17(28)12-4-7-14(21)8-5-12/h4-10H,3H2,1-2H3,(H2,22,23,28,29).

What are the key properties of N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-iodobenzamide?

N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-iodobenzamide has a molecular weight of 548.44 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-iodobenzamide is sourced from PubChem (CID 17314236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).