[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide

C19H13F8N5OS2 — CID 74763288

About [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide

[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 74763288) has the molecular formula C19H13F8N5OS2 and a molecular weight of 543.47 g/mol. Its IUPAC name is [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

• Compound Name: [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
• PubChem CID: 74763288
• Molecular Formula: C19H13F8N5OS2
• Molecular Weight: 543.47 g/mol
• Exact Mass: 543.04
• IUPAC Name: [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
• SMILES: CS(=O)(Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3F)n2)cc(S(F)(F)(F)(F)F)c1)=NC#N
• InChI: InChI=1S/C19H13F8N5OS2/c1-34(33,30-10-28)9-11-4-13(7-14(5-11)35(23,24,25,26)27)31-19-29-8-17(22)18(32-19)15-3-2-12(20)6-16(15)21/h2-8H,9H2,1H3,(H,29,31,32)
• InChIKey: ASMMFFMWZUTPQZ-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 91.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.47
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?

The IUPAC name of [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 74763288) is [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide.

What is the SMILES notation for [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?

The canonical SMILES for [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide is CS(=O)(Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3F)n2)cc(S(F)(F)(F)(F)F)c1)=NC#N.

What is the InChIKey of [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?

The InChIKey is ASMMFFMWZUTPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F8N5OS2/c1-34(33,30-10-28)9-11-4-13(7-14(5-11)35(23,24,25,26)27)31-19-29-8-17(22)18(32-19)15-3-2-12(20)6-16(15)21/h2-8H,9H2,1H3,(H,29,31,32).

What are the key properties of [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?

[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 543.47 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 74763288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).