N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3-phenylmethoxybenzamide

C26H22N6O2S2 — CID 17113659

About N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3-phenylmethoxybenzamide

N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3-phenylmethoxybenzamide (PubChem CID 17113659) has the molecular formula C26H22N6O2S2 and a molecular weight of 514.64 g/mol. Its IUPAC name is N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3-phenylmethoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3-phenylmethoxybenzamide
• PubChem CID: 17113659
• Molecular Formula: C26H22N6O2S2
• Molecular Weight: 514.64 g/mol
• Exact Mass: 514.12
• IUPAC Name: N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3-phenylmethoxybenzamide
• SMILES: Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)cc3)nn12
• InChI: InChI=1S/C26H22N6O2S2/c1-17-29-30-26-32(17)31-24(36-26)20-12-10-18(11-13-20)15-27-25(35)28-23(33)21-8-5-9-22(14-21)34-16-19-6-3-2-4-7-19/h2-14H,15-16H2,1H3,(H2,27,28,33,35)
• InChIKey: YVNBVGFENZISIG-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 93.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.64
LogP ≤ 5	4.54
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 N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3-phenylmethoxybenzamide?

The IUPAC name of N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3-phenylmethoxybenzamide (CID 17113659) is N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3-phenylmethoxybenzamide.

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

The canonical SMILES for N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3-phenylmethoxybenzamide is Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)cc3)nn12.

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

The InChIKey is YVNBVGFENZISIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2S2/c1-17-29-30-26-32(17)31-24(36-26)20-12-10-18(11-13-20)15-27-25(35)28-23(33)21-8-5-9-22(14-21)34-16-19-6-3-2-4-7-19/h2-14H,15-16H2,1H3,(H2,27,28,33,35).

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

N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3-phenylmethoxybenzamide has a molecular weight of 514.64 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3-phenylmethoxybenzamide is sourced from PubChem (CID 17113659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).