1-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2,3-dimethylguanidine

C23H25F2N7S2 — CID 68785456

About 1-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2,3-dimethylguanidine

1-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2,3-dimethylguanidine (PubChem CID 68785456) has the molecular formula C23H25F2N7S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 1-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2,3-dimethylguanidine.

Molecular Properties

• Compound Name: 1-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2,3-dimethylguanidine
• PubChem CID: 68785456
• Molecular Formula: C23H25F2N7S2
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.16
• IUPAC Name: 1-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2,3-dimethylguanidine
• SMILES: C/N=C(\NC)NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1c1nnc(C)s1
• InChI: InChI=1S/C23H25F2N7S2/c1-15-29-30-22(33-15)32-23(16-8-5-4-6-9-16,12-7-13-28-21(26-2)27-3)34-20(31-32)18-14-17(24)10-11-19(18)25/h4-6,8-11,14H,7,12-13H2,1-3H3,(H2,26,27,28)
• InChIKey: CBGAZXHZINWGAG-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 77.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2,3-dimethylguanidine?

The IUPAC name of 1-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2,3-dimethylguanidine (CID 68785456) is 1-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2,3-dimethylguanidine.

What is the SMILES notation for 1-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2,3-dimethylguanidine?

The canonical SMILES for 1-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2,3-dimethylguanidine is C/N=C(\NC)NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1c1nnc(C)s1.

What is the InChIKey of 1-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2,3-dimethylguanidine?

The InChIKey is CBGAZXHZINWGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7S2/c1-15-29-30-22(33-15)32-23(16-8-5-4-6-9-16,12-7-13-28-21(26-2)27-3)34-20(31-32)18-14-17(24)10-11-19(18)25/h4-6,8-11,14H,7,12-13H2,1-3H3,(H2,26,27,28).

What are the key properties of 1-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2,3-dimethylguanidine?

1-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2,3-dimethylguanidine has a molecular weight of 501.63 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2,3-dimethylguanidine is sourced from PubChem (CID 68785456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).