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

C21H19BrN6O2S2 — CID 17314269

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

3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide (PubChem CID 17314269) has the molecular formula C21H19BrN6O2S2 and a molecular weight of 531.46 g/mol. Its IUPAC name is 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
• PubChem CID: 17314269
• Molecular Formula: C21H19BrN6O2S2
• Molecular Weight: 531.46 g/mol
• Exact Mass: 530.02
• IUPAC Name: 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
• SMILES: CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc(OC)c(Br)c4)c(C)c3)nn12
• InChI: InChI=1S/C21H19BrN6O2S2/c1-4-17-25-26-21-28(17)27-19(32-21)13-5-7-15(11(2)9-13)23-20(31)24-18(29)12-6-8-16(30-3)14(22)10-12/h5-10H,4H2,1-3H3,(H2,23,24,29,31)
• InChIKey: UQHWSYJYQLCOMA-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 93.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide (CID 17314269) is 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide.

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

The canonical SMILES for 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide is CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc(OC)c(Br)c4)c(C)c3)nn12.

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

The InChIKey is UQHWSYJYQLCOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN6O2S2/c1-4-17-25-26-21-28(17)27-19(32-21)13-5-7-15(11(2)9-13)23-20(31)24-18(29)12-6-8-16(30-3)14(22)10-12/h5-10H,4H2,1-3H3,(H2,23,24,29,31).

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

3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 531.46 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 17314269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).