S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]ethyl] ethanethioate

C18H15F3N2O4S — CID 11704283

IUPACS-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H15F3N2O4S/c1-11(24)28-10-16(25)12-2-4-13(5-3-12)22-17(26)23-14-6-8-15(9-7-14)27-18(19,20)21/h2-9H,10H2,1H3,(H2,22,23,26)
InChIKeyHKWTYVJFIACCBI-UHFFFAOYSA-N
MW412.39 g/mol
LogP4.69
Rot. Bonds6

About S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]ethyl] ethanethioate

S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]ethyl] ethanethioate (PubChem CID 11704283) has the molecular formula C18H15F3N2O4S and a molecular weight of 412.39 g/mol. Its IUPAC name is S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]ethyl] ethanethioate
PubChem CID11704283
Molecular FormulaC18H15F3N2O4S
Molecular Weight412.39 g/mol
Exact Mass412.07
IUPAC NameS-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H15F3N2O4S/c1-11(24)28-10-16(25)12-2-4-13(5-3-12)22-17(26)23-14-6-8-15(9-7-14)27-18(19,20)21/h2-9H,10H2,1H3,(H2,22,23,26)
InChIKeyHKWTYVJFIACCBI-UHFFFAOYSA-N
XLogP4.69
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 54.69
H-Bond Donors ≤ 52
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-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]ethyl] ethanethioate (CID 11704283) is S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]ethyl] ethanethioate?
The InChIKey is HKWTYVJFIACCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4S/c1-11(24)28-10-16(25)12-2-4-13(5-3-12)22-17(26)23-14-6-8-15(9-7-14)27-18(19,20)21/h2-9H,10H2,1H3,(H2,22,23,26).
What are the key properties of S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]ethyl] ethanethioate?
S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]ethyl] ethanethioate has a molecular weight of 412.39 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]ethyl] ethanethioate is sourced from PubChem (CID 11704283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).