N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide

C22H15ClF2N4O2S — CID 19072923

About N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide

N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide (PubChem CID 19072923) has the molecular formula C22H15ClF2N4O2S and a molecular weight of 472.90 g/mol. Its IUPAC name is N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide
• PubChem CID: 19072923
• Molecular Formula: C22H15ClF2N4O2S
• Molecular Weight: 472.90 g/mol
• Exact Mass: 472.06
• IUPAC Name: N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide
• SMILES: Cc1cc(NC(=S)NC(=O)c2c(F)cccc2F)c(C)c(Cl)c1Oc1ccc(C#N)cn1
• InChI: InChI=1S/C22H15ClF2N4O2S/c1-11-8-16(28-22(32)29-21(30)18-14(24)4-3-5-15(18)25)12(2)19(23)20(11)31-17-7-6-13(9-26)10-27-17/h3-8,10H,1-2H3,(H2,28,29,30,32)
• InChIKey: XFYBHONEEDYYSD-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.90
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide?

The IUPAC name of N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide (CID 19072923) is N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide.

What is the SMILES notation for N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide?

The canonical SMILES for N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide is Cc1cc(NC(=S)NC(=O)c2c(F)cccc2F)c(C)c(Cl)c1Oc1ccc(C#N)cn1.

What is the InChIKey of N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide?

The InChIKey is XFYBHONEEDYYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF2N4O2S/c1-11-8-16(28-22(32)29-21(30)18-14(24)4-3-5-15(18)25)12(2)19(23)20(11)31-17-7-6-13(9-26)10-27-17/h3-8,10H,1-2H3,(H2,28,29,30,32).

What are the key properties of N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide?

N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide has a molecular weight of 472.90 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide is sourced from PubChem (CID 19072923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).