3-chloro-4-methoxy-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide

C20H17ClN6O2S2 — CID 3504696

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

3-chloro-4-methoxy-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (PubChem CID 3504696) has the molecular formula C20H17ClN6O2S2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-methoxy-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
• PubChem CID: 3504696
• Molecular Formula: C20H17ClN6O2S2
• Molecular Weight: 472.98 g/mol
• Exact Mass: 472.05
• IUPAC Name: 3-chloro-4-methoxy-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
• SMILES: COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nn4c(C)nnc4s3)cc2C)cc1Cl
• InChI: InChI=1S/C20H17ClN6O2S2/c1-10-8-13(18-26-27-11(2)24-25-20(27)31-18)4-6-15(10)22-19(30)23-17(28)12-5-7-16(29-3)14(21)9-12/h4-9H,1-3H3,(H2,22,23,28,30)
• InChIKey: ALHZYSXECIZJAQ-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 93.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.98
LogP ≤ 5	4.26
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-chloro-4-methoxy-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?

The IUPAC name of 3-chloro-4-methoxy-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (CID 3504696) is 3-chloro-4-methoxy-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide.

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

The canonical SMILES for 3-chloro-4-methoxy-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nn4c(C)nnc4s3)cc2C)cc1Cl.

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

The InChIKey is ALHZYSXECIZJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O2S2/c1-10-8-13(18-26-27-11(2)24-25-20(27)31-18)4-6-15(10)22-19(30)23-17(28)12-5-7-16(29-3)14(21)9-12/h4-9H,1-3H3,(H2,22,23,28,30).

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

3-chloro-4-methoxy-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 472.98 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-methoxy-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3504696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).