O-[1-[5-(1-cyclopropyl-5,6-difluorobenzimidazol-2-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl] methylsulfanylmethanethioate

C18H13F5N4OS2 — CID 135186472

About O-[1-[5-(1-cyclopropyl-5,6-difluorobenzimidazol-2-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl] methylsulfanylmethanethioate

O-[1-[5-(1-cyclopropyl-5,6-difluorobenzimidazol-2-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl] methylsulfanylmethanethioate (PubChem CID 135186472) has the molecular formula C18H13F5N4OS2 and a molecular weight of 460.45 g/mol. Its IUPAC name is O-[1-[5-(1-cyclopropyl-5,6-difluorobenzimidazol-2-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl] methylsulfanylmethanethioate.

Molecular Properties

• Compound Name: O-[1-[5-(1-cyclopropyl-5,6-difluorobenzimidazol-2-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl] methylsulfanylmethanethioate
• PubChem CID: 135186472
• Molecular Formula: C18H13F5N4OS2
• Molecular Weight: 460.45 g/mol
• Exact Mass: 460.05
• IUPAC Name: O-[1-[5-(1-cyclopropyl-5,6-difluorobenzimidazol-2-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl] methylsulfanylmethanethioate
• SMILES: CSC(=S)OC(c1cc(-c2nc3cc(F)c(F)cc3n2C2CC2)cnn1)C(F)(F)F
• InChI: InChI=1S/C18H13F5N4OS2/c1-30-17(29)28-15(18(21,22)23)13-4-8(7-24-26-13)16-25-12-5-10(19)11(20)6-14(12)27(16)9-2-3-9/h4-7,9,15H,2-3H2,1H3
• InChIKey: WIGUHUNGTDMRLZ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 52.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.45
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-[1-[5-(1-cyclopropyl-5,6-difluorobenzimidazol-2-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl] methylsulfanylmethanethioate?

The IUPAC name of O-[1-[5-(1-cyclopropyl-5,6-difluorobenzimidazol-2-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl] methylsulfanylmethanethioate (CID 135186472) is O-[1-[5-(1-cyclopropyl-5,6-difluorobenzimidazol-2-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl] methylsulfanylmethanethioate.

What is the SMILES notation for O-[1-[5-(1-cyclopropyl-5,6-difluorobenzimidazol-2-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl] methylsulfanylmethanethioate?

The canonical SMILES for O-[1-[5-(1-cyclopropyl-5,6-difluorobenzimidazol-2-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl] methylsulfanylmethanethioate is CSC(=S)OC(c1cc(-c2nc3cc(F)c(F)cc3n2C2CC2)cnn1)C(F)(F)F.

What is the InChIKey of O-[1-[5-(1-cyclopropyl-5,6-difluorobenzimidazol-2-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl] methylsulfanylmethanethioate?

The InChIKey is WIGUHUNGTDMRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N4OS2/c1-30-17(29)28-15(18(21,22)23)13-4-8(7-24-26-13)16-25-12-5-10(19)11(20)6-14(12)27(16)9-2-3-9/h4-7,9,15H,2-3H2,1H3.

What are the key properties of O-[1-[5-(1-cyclopropyl-5,6-difluorobenzimidazol-2-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl] methylsulfanylmethanethioate?

O-[1-[5-(1-cyclopropyl-5,6-difluorobenzimidazol-2-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl] methylsulfanylmethanethioate has a molecular weight of 460.45 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for O-[1-[5-(1-cyclopropyl-5,6-difluorobenzimidazol-2-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl] methylsulfanylmethanethioate is sourced from PubChem (CID 135186472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).