1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxybutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine

C24H26F2N6O2S — CID 87493732

About 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxybutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine

1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxybutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine (PubChem CID 87493732) has the molecular formula C24H26F2N6O2S and a molecular weight of 500.58 g/mol. Its IUPAC name is 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxybutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxybutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
• PubChem CID: 87493732
• Molecular Formula: C24H26F2N6O2S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.18
• IUPAC Name: 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxybutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
• SMILES: CCC(O)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN/C(=N/C)NC#N)c1ccccc1
• InChI: InChI=1S/C24H26F2N6O2S/c1-3-20(33)22(34)32-24(16-8-5-4-6-9-16,12-7-13-29-23(28-2)30-15-27)35-21(31-32)18-14-17(25)10-11-19(18)26/h4-6,8-11,14,20,33H,3,7,12-13H2,1-2H3,(H2,28,29,30)
• InChIKey: NGULDTBXKZVVJE-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 113.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxybutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine?

The IUPAC name of 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxybutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine (CID 87493732) is 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxybutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine.

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

The canonical SMILES for 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxybutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine is CCC(O)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN/C(=N/C)NC#N)c1ccccc1.

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

The InChIKey is NGULDTBXKZVVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O2S/c1-3-20(33)22(34)32-24(16-8-5-4-6-9-16,12-7-13-29-23(28-2)30-15-27)35-21(31-32)18-14-17(25)10-11-19(18)26/h4-6,8-11,14,20,33H,3,7,12-13H2,1-2H3,(H2,28,29,30).

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

1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxybutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine has a molecular weight of 500.58 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxybutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine is sourced from PubChem (CID 87493732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).