6-oxo-N-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

C19H18F3N3OS — CID 3698056

About 6-oxo-N-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

6-oxo-N-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide (PubChem CID 3698056) has the molecular formula C19H18F3N3OS and a molecular weight of 393.43 g/mol. Its IUPAC name is 6-oxo-N-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide.

Molecular Properties

• Compound Name: 6-oxo-N-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
• PubChem CID: 3698056
• Molecular Formula: C19H18F3N3OS
• Molecular Weight: 393.43 g/mol
• Exact Mass: 393.11
• IUPAC Name: 6-oxo-N-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
• SMILES: O=c1cccc2n1CC1CC2CN(C(=S)Nc2cccc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C19H18F3N3OS/c20-19(21,22)14-3-1-4-15(8-14)23-18(27)24-9-12-7-13(11-24)16-5-2-6-17(26)25(16)10-12/h1-6,8,12-13H,7,9-11H2,(H,23,27)
• InChIKey: JOQPWAFSGVNXBP-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.43
LogP ≤ 5	3.68
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 6-oxo-N-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?

The IUPAC name of 6-oxo-N-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide (CID 3698056) is 6-oxo-N-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide.

What is the SMILES notation for 6-oxo-N-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?

The canonical SMILES for 6-oxo-N-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide is O=c1cccc2n1CC1CC2CN(C(=S)Nc2cccc(C(F)(F)F)c2)C1.

What is the InChIKey of 6-oxo-N-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?

The InChIKey is JOQPWAFSGVNXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3OS/c20-19(21,22)14-3-1-4-15(8-14)23-18(27)24-9-12-7-13(11-24)16-5-2-6-17(26)25(16)10-12/h1-6,8,12-13H,7,9-11H2,(H,23,27).

What are the key properties of 6-oxo-N-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?

6-oxo-N-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide has a molecular weight of 393.43 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-N-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide is sourced from PubChem (CID 3698056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).