5-bromo-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide

C23H17BrN6OS2 — CID 3970551

About 5-bromo-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide

5-bromo-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 3970551) has the molecular formula C23H17BrN6OS2 and a molecular weight of 537.47 g/mol. Its IUPAC name is 5-bromo-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
• PubChem CID: 3970551
• Molecular Formula: C23H17BrN6OS2
• Molecular Weight: 537.47 g/mol
• Exact Mass: 536.01
• IUPAC Name: 5-bromo-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
• SMILES: Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=S)NC(=O)c1cccc2c(Br)cccc12
• InChI: InChI=1S/C23H17BrN6OS2/c1-12-11-14(21-29-30-13(2)27-28-23(30)33-21)9-10-19(12)25-22(32)26-20(31)17-7-3-6-16-15(17)5-4-8-18(16)24/h3-11H,1-2H3,(H2,25,26,31,32)
• InChIKey: NVEIWGQORJASBB-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.47
LogP ≤ 5	5.51
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 5-bromo-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?

The IUPAC name of 5-bromo-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide (CID 3970551) is 5-bromo-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide.

What is the SMILES notation for 5-bromo-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?

The canonical SMILES for 5-bromo-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide is Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=S)NC(=O)c1cccc2c(Br)cccc12.

What is the InChIKey of 5-bromo-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?

The InChIKey is NVEIWGQORJASBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN6OS2/c1-12-11-14(21-29-30-13(2)27-28-23(30)33-21)9-10-19(12)25-22(32)26-20(31)17-7-3-6-16-15(17)5-4-8-18(16)24/h3-11H,1-2H3,(H2,25,26,31,32).

What are the key properties of 5-bromo-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?

5-bromo-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 537.47 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 3970551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).