S-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methyl] ethanethioate

C19H16FN3OS — CID 131733122

IUPACS-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIInChI=1S/C19H16FN3OS/c1-12(24)25-11-14-4-2-3-5-15(14)13-6-7-16(17(20)8-13)18-9-23-19(21)10-22-18/h2-10H,11H2,1H3,(H2,21,23)
InChIKeySIDXFKCTDTXQQB-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.31
Rot. Bonds4

About S-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methyl] ethanethioate

S-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methyl] ethanethioate (PubChem CID 131733122) has the molecular formula C19H16FN3OS and a molecular weight of 353.42 g/mol. Its IUPAC name is S-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methyl] ethanethioate
PubChem CID131733122
Molecular FormulaC19H16FN3OS
Molecular Weight353.42 g/mol
Exact Mass353.10
IUPAC NameS-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIInChI=1S/C19H16FN3OS/c1-12(24)25-11-14-4-2-3-5-15(14)13-6-7-16(17(20)8-13)18-9-23-19(21)10-22-18/h2-10H,11H2,1H3,(H2,21,23)
InChIKeySIDXFKCTDTXQQB-UHFFFAOYSA-N
XLogP4.31
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
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-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methyl] ethanethioate?
The IUPAC name of S-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methyl] ethanethioate (CID 131733122) is S-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methyl] ethanethioate.
What is the SMILES notation for S-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methyl] ethanethioate?
The canonical SMILES for S-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methyl] ethanethioate is CC(=O)SCc1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1.
What is the InChIKey of S-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methyl] ethanethioate?
The InChIKey is SIDXFKCTDTXQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3OS/c1-12(24)25-11-14-4-2-3-5-15(14)13-6-7-16(17(20)8-13)18-9-23-19(21)10-22-18/h2-10H,11H2,1H3,(H2,21,23).
What are the key properties of S-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methyl] ethanethioate?
S-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methyl] ethanethioate has a molecular weight of 353.42 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methyl] ethanethioate is sourced from PubChem (CID 131733122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).