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

C19H14FN3OS — CID 14997534

IUPACS-[4-(4-fluorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] propanethioate
SMILESCCC(=O)Sc1c(-c2ccc(F)cc2)nc2nc3cccccc3n12
InChIInChI=1S/C19H14FN3OS/c1-2-16(24)25-18-17(12-8-10-13(20)11-9-12)22-19-21-14-6-4-3-5-7-15(14)23(18)19/h3-11H,2H2,1H3
InChIKeyUZCAIOKRZBFUHG-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.72
Rot. Bonds3

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] propanethioate

S-[4-(4-fluorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] propanethioate (PubChem CID 14997534) has the molecular formula C19H14FN3OS and a molecular weight of 351.41 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] propanethioate.

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] propanethioate
PubChem CID14997534
Molecular FormulaC19H14FN3OS
Molecular Weight351.41 g/mol
Exact Mass351.08
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] propanethioate
SMILESCCC(=O)Sc1c(-c2ccc(F)cc2)nc2nc3cccccc3n12
InChIInChI=1S/C19H14FN3OS/c1-2-16(24)25-18-17(12-8-10-13(20)11-9-12)22-19-21-14-6-4-3-5-7-15(14)23(18)19/h3-11H,2H2,1H3
InChIKeyUZCAIOKRZBFUHG-UHFFFAOYSA-N
XLogP4.72
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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] propanethioate?
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] propanethioate (CID 14997534) 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] propanethioate.
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] propanethioate?
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] propanethioate is CCC(=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] propanethioate?
The InChIKey is UZCAIOKRZBFUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3OS/c1-2-16(24)25-18-17(12-8-10-13(20)11-9-12)22-19-21-14-6-4-3-5-7-15(14)23(18)19/h3-11H,2H2,1H3.
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] propanethioate?
S-[4-(4-fluorophenyl)-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] propanethioate has a molecular weight of 351.41 g/mol, XLogP of 4.72, 3 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] propanethioate is sourced from PubChem (CID 14997534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).