methyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-2-yl]acetate

C15H16F3N3O3S — CID 2955269

IUPACmethyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3N3O3S/c1-24-12(22)8-11-13(23)19-5-6-21(11)14(25)20-10-4-2-3-9(7-10)15(16,17)18/h2-4,7,11H,5-6,8H2,1H3,(H,19,23)(H,20,25)
InChIKeyCEUHVRSFVDVMMK-UHFFFAOYSA-N
MW375.37 g/mol
LogP1.77
Rot. Bonds3

About methyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-2-yl]acetate

methyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-2-yl]acetate (PubChem CID 2955269) has the molecular formula C15H16F3N3O3S and a molecular weight of 375.37 g/mol. Its IUPAC name is methyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-2-yl]acetate
PubChem CID2955269
Molecular FormulaC15H16F3N3O3S
Molecular Weight375.37 g/mol
Exact Mass375.09
IUPAC Namemethyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3N3O3S/c1-24-12(22)8-11-13(23)19-5-6-21(11)14(25)20-10-4-2-3-9(7-10)15(16,17)18/h2-4,7,11H,5-6,8H2,1H3,(H,19,23)(H,20,25)
InChIKeyCEUHVRSFVDVMMK-UHFFFAOYSA-N
XLogP1.77
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-2-yl]acetate?
The IUPAC name of methyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-2-yl]acetate (CID 2955269) is methyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1C(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-2-yl]acetate?
The InChIKey is CEUHVRSFVDVMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3S/c1-24-12(22)8-11-13(23)19-5-6-21(11)14(25)20-10-4-2-3-9(7-10)15(16,17)18/h2-4,7,11H,5-6,8H2,1H3,(H,19,23)(H,20,25).
What are the key properties of methyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-2-yl]acetate?
methyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-2-yl]acetate has a molecular weight of 375.37 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-2-yl]acetate is sourced from PubChem (CID 2955269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).