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

C23H17ClN6O2S2 — CID 17115807

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

5-(3-chloro-4-methylphenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17115807) has the molecular formula C23H17ClN6O2S2 and a molecular weight of 509.02 g/mol. Its IUPAC name is 5-(3-chloro-4-methylphenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3-chloro-4-methylphenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
• PubChem CID: 17115807
• Molecular Formula: C23H17ClN6O2S2
• Molecular Weight: 509.02 g/mol
• Exact Mass: 508.05
• IUPAC Name: 5-(3-chloro-4-methylphenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
• SMILES: Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(-c4nn5c(C)nnc5s4)cc3)o2)cc1Cl
• InChI: InChI=1S/C23H17ClN6O2S2/c1-12-3-4-15(11-17(12)24)18-9-10-19(32-18)20(31)26-22(33)25-16-7-5-14(6-8-16)21-29-30-13(2)27-28-23(30)34-21/h3-11H,1-2H3,(H2,25,26,31,33)
• InChIKey: UPPBINGOMSEIHP-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 97.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.02
LogP ≤ 5	5.51
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 5-(3-chloro-4-methylphenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(3-chloro-4-methylphenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide (CID 17115807) is 5-(3-chloro-4-methylphenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(3-chloro-4-methylphenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(-c4nn5c(C)nnc5s4)cc3)o2)cc1Cl.

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

The InChIKey is UPPBINGOMSEIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6O2S2/c1-12-3-4-15(11-17(12)24)18-9-10-19(32-18)20(31)26-22(33)25-16-7-5-14(6-8-16)21-29-30-13(2)27-28-23(30)34-21/h3-11H,1-2H3,(H2,25,26,31,33).

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

5-(3-chloro-4-methylphenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 509.02 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chloro-4-methylphenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17115807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).