2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide

C14H17F3N2OS — CID 2807313

IUPAC2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide
SMILESCC1CN(C(=S)Nc2cccc(C(F)(F)F)c2)CC(C)O1
InChIInChI=1S/C14H17F3N2OS/c1-9-7-19(8-10(2)20-9)13(21)18-12-5-3-4-11(6-12)14(15,16)17/h3-6,9-10H,7-8H2,1-2H3,(H,18,21)
InChIKeyBYHXGPOWQFEEGT-UHFFFAOYSA-N
MW318.36 g/mol
LogP3.51
Rot. Bonds1

About 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide

2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide (PubChem CID 2807313) has the molecular formula C14H17F3N2OS and a molecular weight of 318.36 g/mol. Its IUPAC name is 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide
PubChem CID2807313
Molecular FormulaC14H17F3N2OS
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Name2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide
SMILESCC1CN(C(=S)Nc2cccc(C(F)(F)F)c2)CC(C)O1
InChIInChI=1S/C14H17F3N2OS/c1-9-7-19(8-10(2)20-9)13(21)18-12-5-3-4-11(6-12)14(15,16)17/h3-6,9-10H,7-8H2,1-2H3,(H,18,21)
InChIKeyBYHXGPOWQFEEGT-UHFFFAOYSA-N
XLogP3.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide?
The IUPAC name of 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide (CID 2807313) is 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide?
The canonical SMILES for 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide is CC1CN(C(=S)Nc2cccc(C(F)(F)F)c2)CC(C)O1.
What is the InChIKey of 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide?
The InChIKey is BYHXGPOWQFEEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2OS/c1-9-7-19(8-10(2)20-9)13(21)18-12-5-3-4-11(6-12)14(15,16)17/h3-6,9-10H,7-8H2,1-2H3,(H,18,21).
What are the key properties of 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide?
2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide has a molecular weight of 318.36 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide is sourced from PubChem (CID 2807313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).