3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanethioamide

C9H15F3N2S2 — CID 103368829

IUPAC3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanethioamide
SMILESCC1CN(CC(C(N)=S)C(F)(F)F)CCS1
InChIInChI=1S/C9H15F3N2S2/c1-6-4-14(2-3-16-6)5-7(8(13)15)9(10,11)12/h6-7H,2-5H2,1H3,(H2,13,15)
InChIKeyHQROUYCNZRENGZ-UHFFFAOYSA-N
MW272.36 g/mol
LogP1.89
Rot. Bonds3

About 3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanethioamide

3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanethioamide (PubChem CID 103368829) has the molecular formula C9H15F3N2S2 and a molecular weight of 272.36 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanethioamide
PubChem CID103368829
Molecular FormulaC9H15F3N2S2
Molecular Weight272.36 g/mol
Exact Mass272.06
IUPAC Name3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanethioamide
SMILESCC1CN(CC(C(N)=S)C(F)(F)F)CCS1
InChIInChI=1S/C9H15F3N2S2/c1-6-4-14(2-3-16-6)5-7(8(13)15)9(10,11)12/h6-7H,2-5H2,1H3,(H2,13,15)
InChIKeyHQROUYCNZRENGZ-UHFFFAOYSA-N
XLogP1.89
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanethioamide (CID 103368829) is 3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanethioamide is CC1CN(CC(C(N)=S)C(F)(F)F)CCS1.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanethioamide?
The InChIKey is HQROUYCNZRENGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2S2/c1-6-4-14(2-3-16-6)5-7(8(13)15)9(10,11)12/h6-7H,2-5H2,1H3,(H2,13,15).
What are the key properties of 3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanethioamide has a molecular weight of 272.36 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanethioamide is sourced from PubChem (CID 103368829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).