2,2-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiomorpholine-4-carboxamide

C13H24F3N3OS — CID 71974909

IUPAC2,2-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiomorpholine-4-carboxamide
SMILESCN(CCCNC(=O)N1CCSC(C)(C)C1)CC(F)(F)F
InChIInChI=1S/C13H24F3N3OS/c1-12(2)9-19(7-8-21-12)11(20)17-5-4-6-18(3)10-13(14,15)16/h4-10H2,1-3H3,(H,17,20)
InChIKeyOEVDVIFHOSOKEU-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.41
Rot. Bonds5

About 2,2-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiomorpholine-4-carboxamide

2,2-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiomorpholine-4-carboxamide (PubChem CID 71974909) has the molecular formula C13H24F3N3OS and a molecular weight of 327.42 g/mol. Its IUPAC name is 2,2-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiomorpholine-4-carboxamide
PubChem CID71974909
Molecular FormulaC13H24F3N3OS
Molecular Weight327.42 g/mol
Exact Mass327.16
IUPAC Name2,2-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiomorpholine-4-carboxamide
SMILESCN(CCCNC(=O)N1CCSC(C)(C)C1)CC(F)(F)F
InChIInChI=1S/C13H24F3N3OS/c1-12(2)9-19(7-8-21-12)11(20)17-5-4-6-18(3)10-13(14,15)16/h4-10H2,1-3H3,(H,17,20)
InChIKeyOEVDVIFHOSOKEU-UHFFFAOYSA-N
XLogP2.41
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiomorpholine-4-carboxamide?
The IUPAC name of 2,2-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiomorpholine-4-carboxamide (CID 71974909) is 2,2-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for 2,2-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiomorpholine-4-carboxamide?
The canonical SMILES for 2,2-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiomorpholine-4-carboxamide is CN(CCCNC(=O)N1CCSC(C)(C)C1)CC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiomorpholine-4-carboxamide?
The InChIKey is OEVDVIFHOSOKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3OS/c1-12(2)9-19(7-8-21-12)11(20)17-5-4-6-18(3)10-13(14,15)16/h4-10H2,1-3H3,(H,17,20).
What are the key properties of 2,2-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiomorpholine-4-carboxamide?
2,2-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiomorpholine-4-carboxamide has a molecular weight of 327.42 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 71974909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).