N-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

C19H20FN3OS — CID 5304879

About N-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

N-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide (PubChem CID 5304879) has the molecular formula C19H20FN3OS and a molecular weight of 357.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
• PubChem CID: 5304879
• Molecular Formula: C19H20FN3OS
• Molecular Weight: 357.45 g/mol
• Exact Mass: 357.13
• IUPAC Name: N-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
• SMILES: O=c1cccc2n1CC1CC2CN(C(=S)NCc2ccc(F)cc2)C1
• InChI: InChI=1S/C19H20FN3OS/c20-16-6-4-13(5-7-16)9-21-19(25)22-10-14-8-15(12-22)17-2-1-3-18(24)23(17)11-14/h1-7,14-15H,8-12H2,(H,21,25)
• InChIKey: WHOURFSYHKBHBU-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.45
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide (CID 5304879) is N-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide is O=c1cccc2n1CC1CC2CN(C(=S)NCc2ccc(F)cc2)C1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?

The InChIKey is WHOURFSYHKBHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3OS/c20-16-6-4-13(5-7-16)9-21-19(25)22-10-14-8-15(12-22)17-2-1-3-18(24)23(17)11-14/h1-7,14-15H,8-12H2,(H,21,25).

What are the key properties of N-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?

N-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide has a molecular weight of 357.45 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide is sourced from PubChem (CID 5304879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).