S-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

C22H21FN4O2S — CID 56533315

About S-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56533315) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is S-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

• Compound Name: S-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
• PubChem CID: 56533315
• Molecular Formula: C22H21FN4O2S
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.14
• IUPAC Name: S-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
• SMILES: CN(C)C(=O)Sc1ccc(NC(=O)c2nn(-c3ccccc3F)c3c2CCC3)cc1
• InChI: InChI=1S/C22H21FN4O2S/c1-26(2)22(29)30-15-12-10-14(11-13-15)24-21(28)20-16-6-5-9-18(16)27(25-20)19-8-4-3-7-17(19)23/h3-4,7-8,10-13H,5-6,9H2,1-2H3,(H,24,28)
• InChIKey: YBTUZCJIVIAAML-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?

The IUPAC name of S-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56533315) is S-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.

What is the SMILES notation for S-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?

The canonical SMILES for S-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NC(=O)c2nn(-c3ccccc3F)c3c2CCC3)cc1.

What is the InChIKey of S-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?

The InChIKey is YBTUZCJIVIAAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-26(2)22(29)30-15-12-10-14(11-13-15)24-21(28)20-16-6-5-9-18(16)27(25-20)19-8-4-3-7-17(19)23/h3-4,7-8,10-13H,5-6,9H2,1-2H3,(H,24,28).

What are the key properties of S-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?

S-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 424.50 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for S-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56533315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).