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

C19H15ClN6OS2 — CID 17103165

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

2-(4-chlorophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide (PubChem CID 17103165) has the molecular formula C19H15ClN6OS2 and a molecular weight of 442.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide
• PubChem CID: 17103165
• Molecular Formula: C19H15ClN6OS2
• Molecular Weight: 442.96 g/mol
• Exact Mass: 442.04
• IUPAC Name: 2-(4-chlorophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide
• SMILES: Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)Cc3ccc(Cl)cc3)nn12
• InChI: InChI=1S/C19H15ClN6OS2/c1-11-23-24-19-26(11)25-17(29-19)14-4-2-3-5-15(14)21-18(28)22-16(27)10-12-6-8-13(20)9-7-12/h2-9H,10H2,1H3,(H2,21,22,27,28)
• InChIKey: LUHURKYGGRSNKM-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.96
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide?

The IUPAC name of 2-(4-chlorophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide (CID 17103165) is 2-(4-chlorophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide.

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

The canonical SMILES for 2-(4-chlorophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide is Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)Cc3ccc(Cl)cc3)nn12.

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

The InChIKey is LUHURKYGGRSNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6OS2/c1-11-23-24-19-26(11)25-17(29-19)14-4-2-3-5-15(14)21-18(28)22-16(27)10-12-6-8-13(20)9-7-12/h2-9H,10H2,1H3,(H2,21,22,27,28).

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

2-(4-chlorophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide has a molecular weight of 442.96 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 17103165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).