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

C20H16Cl2N6OS2 — CID 17112106

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

2,4-dichloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide (PubChem CID 17112106) has the molecular formula C20H16Cl2N6OS2 and a molecular weight of 491.43 g/mol. Its IUPAC name is 2,4-dichloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide
• PubChem CID: 17112106
• Molecular Formula: C20H16Cl2N6OS2
• Molecular Weight: 491.43 g/mol
• Exact Mass: 490.02
• IUPAC Name: 2,4-dichloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide
• SMILES: CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)c(C)c3)nn12
• InChI: InChI=1S/C20H16Cl2N6OS2/c1-3-16-25-26-20-28(16)27-18(31-20)11-4-7-15(10(2)8-11)23-19(30)24-17(29)13-6-5-12(21)9-14(13)22/h4-9H,3H2,1-2H3,(H2,23,24,29,30)
• InChIKey: XVLNUXBAPVBBDM-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.43
LogP ≤ 5	5.16
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-dichloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide (CID 17112106) is 2,4-dichloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide is CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)c(C)c3)nn12.

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

The InChIKey is XVLNUXBAPVBBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N6OS2/c1-3-16-25-26-20-28(16)27-18(31-20)11-4-7-15(10(2)8-11)23-19(30)24-17(29)13-6-5-12(21)9-14(13)22/h4-9H,3H2,1-2H3,(H2,23,24,29,30).

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

2,4-dichloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide has a molecular weight of 491.43 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17112106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).