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

C27H29F3N6OS — CID 87491722

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

1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-fluorocyclohexanecarbonyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine (PubChem CID 87491722) has the molecular formula C27H29F3N6OS and a molecular weight of 542.63 g/mol. Its IUPAC name is 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-fluorocyclohexanecarbonyl)-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-fluorocyclohexanecarbonyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
• PubChem CID: 87491722
• Molecular Formula: C27H29F3N6OS
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.21
• IUPAC Name: 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-fluorocyclohexanecarbonyl)-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)C1CCCCC1F
• InChI: InChI=1S/C27H29F3N6OS/c1-32-26(34-17-31)33-15-7-14-27(18-8-3-2-4-9-18)36(25(37)20-10-5-6-11-22(20)29)35-24(38-27)21-16-19(28)12-13-23(21)30/h2-4,8-9,12-13,16,20,22H,5-7,10-11,14-15H2,1H3,(H2,32,33,34)
• InChIKey: TVCSCMZHHXBHSP-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 92.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-fluorocyclohexanecarbonyl)-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-fluorocyclohexanecarbonyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine (CID 87491722) is 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-fluorocyclohexanecarbonyl)-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-fluorocyclohexanecarbonyl)-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-fluorocyclohexanecarbonyl)-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)C1CCCCC1F.

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

The InChIKey is TVCSCMZHHXBHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6OS/c1-32-26(34-17-31)33-15-7-14-27(18-8-3-2-4-9-18)36(25(37)20-10-5-6-11-22(20)29)35-24(38-27)21-16-19(28)12-13-23(21)30/h2-4,8-9,12-13,16,20,22H,5-7,10-11,14-15H2,1H3,(H2,32,33,34).

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

1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-fluorocyclohexanecarbonyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine has a molecular weight of 542.63 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-fluorocyclohexanecarbonyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine is sourced from PubChem (CID 87491722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).