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

C19H15IN6OS2 — CID 17314244

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

3-iodo-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (PubChem CID 17314244) has the molecular formula C19H15IN6OS2 and a molecular weight of 534.41 g/mol. Its IUPAC name is 3-iodo-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 3-iodo-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
• PubChem CID: 17314244
• Molecular Formula: C19H15IN6OS2
• Molecular Weight: 534.41 g/mol
• Exact Mass: 533.98
• IUPAC Name: 3-iodo-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
• SMILES: Cc1c(NC(=S)NC(=O)c2cccc(I)c2)cccc1-c1nn2c(C)nnc2s1
• InChI: InChI=1S/C19H15IN6OS2/c1-10-14(17-25-26-11(2)23-24-19(26)29-17)7-4-8-15(10)21-18(28)22-16(27)12-5-3-6-13(20)9-12/h3-9H,1-2H3,(H2,21,22,27,28)
• InChIKey: OHQQJFSFIZYYNJ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.41
LogP ≤ 5	4.20
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 3-iodo-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?

The IUPAC name of 3-iodo-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (CID 17314244) is 3-iodo-N-[[2-methyl-3-(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-iodo-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?

The canonical SMILES for 3-iodo-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide is Cc1c(NC(=S)NC(=O)c2cccc(I)c2)cccc1-c1nn2c(C)nnc2s1.

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

The InChIKey is OHQQJFSFIZYYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15IN6OS2/c1-10-14(17-25-26-11(2)23-24-19(26)29-17)7-4-8-15(10)21-18(28)22-16(27)12-5-3-6-13(20)9-12/h3-9H,1-2H3,(H2,21,22,27,28).

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

3-iodo-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 534.41 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-iodo-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17314244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).