S-[4-(4-fluorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] ethanethioate

C18H12FN3OS — CID 14997533

IUPACS-[4-(4-fluorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] ethanethioate
SMILESCC(=O)Sc1c(-c2ccc(F)cc2)nc2nc3cccccc3n12
InChIInChI=1S/C18H12FN3OS/c1-11(23)24-17-16(12-7-9-13(19)10-8-12)21-18-20-14-5-3-2-4-6-15(14)22(17)18/h2-10H,1H3
InChIKeyUGXKAYYSDSZZOX-UHFFFAOYSA-N
MW337.38 g/mol
LogP4.33
Rot. Bonds2

About S-[4-(4-fluorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] ethanethioate

S-[4-(4-fluorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] ethanethioate (PubChem CID 14997533) has the molecular formula C18H12FN3OS and a molecular weight of 337.38 g/mol. Its IUPAC name is S-[4-(4-fluorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[4-(4-fluorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] ethanethioate
PubChem CID14997533
Molecular FormulaC18H12FN3OS
Molecular Weight337.38 g/mol
Exact Mass337.07
IUPAC NameS-[4-(4-fluorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] ethanethioate
SMILESCC(=O)Sc1c(-c2ccc(F)cc2)nc2nc3cccccc3n12
InChIInChI=1S/C18H12FN3OS/c1-11(23)24-17-16(12-7-9-13(19)10-8-12)21-18-20-14-5-3-2-4-6-15(14)22(17)18/h2-10H,1H3
InChIKeyUGXKAYYSDSZZOX-UHFFFAOYSA-N
XLogP4.33
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[4-(4-fluorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[4-(4-fluorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] ethanethioate?
The IUPAC name of S-[4-(4-fluorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] ethanethioate (CID 14997533) is S-[4-(4-fluorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] ethanethioate.
What is the SMILES notation for S-[4-(4-fluorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] ethanethioate?
The canonical SMILES for S-[4-(4-fluorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] ethanethioate is CC(=O)Sc1c(-c2ccc(F)cc2)nc2nc3cccccc3n12.
What is the InChIKey of S-[4-(4-fluorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] ethanethioate?
The InChIKey is UGXKAYYSDSZZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3OS/c1-11(23)24-17-16(12-7-9-13(19)10-8-12)21-18-20-14-5-3-2-4-6-15(14)22(17)18/h2-10H,1H3.
What are the key properties of S-[4-(4-fluorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] ethanethioate?
S-[4-(4-fluorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] ethanethioate has a molecular weight of 337.38 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-fluorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] ethanethioate is sourced from PubChem (CID 14997533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).