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

C19H13F8N5OS2 — CID 123999097

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

[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide (PubChem CID 123999097) 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]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide.

Molecular Properties

• Compound Name: [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide
• PubChem CID: 123999097
• 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]methylidene-methyl-oxo-λ6-sulfanyl]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/h2-9H,1H3,(H,30,33)(H,29,31,32)
• InChIKey: AOMMHXJXIVLURZ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.47
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide?

The IUPAC name of [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide (CID 123999097) is [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide.

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

The canonical SMILES for [[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methylidene-methyl-oxo-λ6-sulfanyl]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]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide?

The InChIKey is AOMMHXJXIVLURZ-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/h2-9H,1H3,(H,30,33)(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]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide?

[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide has a molecular weight of 543.47 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide is sourced from PubChem (CID 123999097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).