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

C23H18N6OS2 — CID 17103132

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

N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 17103132) has the molecular formula C23H18N6OS2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
• PubChem CID: 17103132
• Molecular Formula: C23H18N6OS2
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.10
• IUPAC Name: N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
• SMILES: Cc1c(NC(=S)NC(=O)c2cccc3ccccc23)cccc1-c1nn2c(C)nnc2s1
• InChI: InChI=1S/C23H18N6OS2/c1-13-16(21-28-29-14(2)26-27-23(29)32-21)10-6-12-19(13)24-22(31)25-20(30)18-11-5-8-15-7-3-4-9-17(15)18/h3-12H,1-2H3,(H2,24,25,30,31)
• InChIKey: FABGFHKKZXMBJC-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	4.75
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 N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?

The IUPAC name of N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide (CID 17103132) is N-[[2-methyl-3-(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 N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?

The canonical SMILES for N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide is Cc1c(NC(=S)NC(=O)c2cccc3ccccc23)cccc1-c1nn2c(C)nnc2s1.

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

The InChIKey is FABGFHKKZXMBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6OS2/c1-13-16(21-28-29-14(2)26-27-23(29)32-21)10-6-12-19(13)24-22(31)25-20(30)18-11-5-8-15-7-3-4-9-17(15)18/h3-12H,1-2H3,(H2,24,25,30,31).

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

N-[[2-methyl-3-(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 458.57 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-methyl-3-(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 17103132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).