[3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,4-dioxan-2-yl] acetate

C14H15F3N2O4S — CID 3673006

IUPAC[3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,4-dioxan-2-yl] acetate
SMILESCC(=O)OC1OCCOC1NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O4S/c1-8(20)23-12-11(21-5-6-22-12)19-13(24)18-10-4-2-3-9(7-10)14(15,16)17/h2-4,7,11-12H,5-6H2,1H3,(H2,18,19,24)
InChIKeyRSMCQGMWTWXNOG-UHFFFAOYSA-N
MW364.35 g/mol
LogP2.25
Rot. Bonds3

About [3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,4-dioxan-2-yl] acetate

[3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,4-dioxan-2-yl] acetate (PubChem CID 3673006) has the molecular formula C14H15F3N2O4S and a molecular weight of 364.35 g/mol. Its IUPAC name is [3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,4-dioxan-2-yl] acetate.

Molecular Properties

Compound Name[3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,4-dioxan-2-yl] acetate
PubChem CID3673006
Molecular FormulaC14H15F3N2O4S
Molecular Weight364.35 g/mol
Exact Mass364.07
IUPAC Name[3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,4-dioxan-2-yl] acetate
SMILESCC(=O)OC1OCCOC1NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O4S/c1-8(20)23-12-11(21-5-6-22-12)19-13(24)18-10-4-2-3-9(7-10)14(15,16)17/h2-4,7,11-12H,5-6H2,1H3,(H2,18,19,24)
InChIKeyRSMCQGMWTWXNOG-UHFFFAOYSA-N
XLogP2.25
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,4-dioxan-2-yl] acetate?
The IUPAC name of [3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,4-dioxan-2-yl] acetate (CID 3673006) is [3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,4-dioxan-2-yl] acetate.
What is the SMILES notation for [3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,4-dioxan-2-yl] acetate?
The canonical SMILES for [3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,4-dioxan-2-yl] acetate is CC(=O)OC1OCCOC1NC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,4-dioxan-2-yl] acetate?
The InChIKey is RSMCQGMWTWXNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O4S/c1-8(20)23-12-11(21-5-6-22-12)19-13(24)18-10-4-2-3-9(7-10)14(15,16)17/h2-4,7,11-12H,5-6H2,1H3,(H2,18,19,24).
What are the key properties of [3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,4-dioxan-2-yl] acetate?
[3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,4-dioxan-2-yl] acetate has a molecular weight of 364.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1,4-dioxan-2-yl] acetate is sourced from PubChem (CID 3673006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).