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

C23H23F2N7O2S — CID 90812777

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

1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-nitrosopropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine (PubChem CID 90812777) has the molecular formula C23H23F2N7O2S and a molecular weight of 499.55 g/mol. Its IUPAC name is 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-nitrosopropanoyl)-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-nitrosopropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
• PubChem CID: 90812777
• Molecular Formula: C23H23F2N7O2S
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.16
• IUPAC Name: 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-nitrosopropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
• SMILES: C/N=C(\NC#N)NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C(C)N=O
• InChI: InChI=1S/C23H23F2N7O2S/c1-15(31-34)21(33)32-23(16-7-4-3-5-8-16,11-6-12-28-22(27-2)29-14-26)35-20(30-32)18-13-17(24)9-10-19(18)25/h3-5,7-10,13,15H,6,11-12H2,1-2H3,(H2,27,28,29)
• InChIKey: AGCDHEUWJHZWIT-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 122.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	3.64
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': '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-nitrosopropanoyl)-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-nitrosopropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine (CID 90812777) is 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-nitrosopropanoyl)-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-nitrosopropanoyl)-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-nitrosopropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine is C/N=C(\NC#N)NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C(C)N=O.

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

The InChIKey is AGCDHEUWJHZWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O2S/c1-15(31-34)21(33)32-23(16-7-4-3-5-8-16,11-6-12-28-22(27-2)29-14-26)35-20(30-32)18-13-17(24)9-10-19(18)25/h3-5,7-10,13,15H,6,11-12H2,1-2H3,(H2,27,28,29).

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

1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-nitrosopropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine has a molecular weight of 499.55 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-nitrosopropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine is sourced from PubChem (CID 90812777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).